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96513-97-2 molecular structure
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azanyliumylidene 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate

ChemBase ID: 97388
Molecular Formular: C8F15NO3
Molecular Mass: 443.066548
Monoisotopic Mass: 442.96386617
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

Cite this record

CBID:97388 http://www.chembase.cn/molecule-97388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
azanyliumylidene 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate
IUPAC Traditional name
azanyliumylidene 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate
Synonyms
Ammonium 2-perfluoropentoxy-2,3,3,3-tetrafluoropropanoate
CAS Number
96513-97-2
MDL Number
MFCD07783987
PubChem SID
162083997
PubChem CID
71299620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC4451 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -5.369116  H Acceptors
H Donor LogD (pH = 5.5) 1.8681171 
LogD (pH = 7.4) 1.8681167  Log P 1.9541427 
Molar Refractivity 55.3103 cm3 Polarizability 17.428394 Å3
Polar Surface Area 49.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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