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azanyliumylidene 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate
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ChemBase ID:
97388
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Molecular Formular:
C8F15NO3
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Molecular Mass:
443.066548
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Monoisotopic Mass:
442.96386617
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SMILES and InChIs
SMILES:
O(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(=O)[O-])F.[N+]
Canonical SMILES:
[O-]C(=O)C(C(F)(F)F)(OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F.[N+]
InChI:
InChI=1S/C8HF15O3.N/c9-2(1(24)25,6(16,17)18)26-8(22,23)5(14,15)3(10,11)4(12,13)7(19,20)21;/h(H,24,25);/q;+1/p-1
InChIKey:
ACIKVEVOCIHNFH-UHFFFAOYSA-M
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Cite this record
CBID:97388 http://www.chembase.cn/molecule-97388.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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azanyliumylidene 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate
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IUPAC Traditional name
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azanyliumylidene 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate
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Synonyms
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Ammonium 2-perfluoropentoxy-2,3,3,3-tetrafluoropropanoate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-5.369116
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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1.8681171
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LogD (pH = 7.4)
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1.8681167
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Log P
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1.9541427
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Molar Refractivity
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55.3103 cm3
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Polarizability
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17.428394 Å3
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Polar Surface Area
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49.36 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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Irritant
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent