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MFCD02571088 molecular structure
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4-({[(2,2,2-trifluoroethoxy)carbonyl]amino}methyl)benzoic acid

ChemBase ID: 39788
Molecular Formular: C11H10F3NO4
Molecular Mass: 277.1966096
Monoisotopic Mass: 277.05619247
SMILES and InChIs

SMILES:
C(=O)(NCc1ccc(C(=O)O)cc1)OCC(F)(F)F
Canonical SMILES:
O=C(OCC(F)(F)F)NCc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C11H10F3NO4/c12-11(13,14)6-19-10(18)15-5-7-1-3-8(4-2-7)9(16)17/h1-4H,5-6H2,(H,15,18)(H,16,17)
InChIKey:
UXHNDWIFAYRZDR-UHFFFAOYSA-N

Cite this record

CBID:39788 http://www.chembase.cn/molecule-39788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({[(2,2,2-trifluoroethoxy)carbonyl]amino}methyl)benzoic acid
IUPAC Traditional name
4-({[(2,2,2-trifluoroethoxy)carbonyl]amino}methyl)benzoic acid
Synonyms
4-({[(2,2,2-Trifluoroethoxy)carbonyl]amino}methyl) benzenecarboxylic acid
4-({[(2,2,2-trifluoroethoxy)carbonyl]amino}methyl)benzenecarboxylic acid
MDL Number
MFCD02571088
PubChem SID
161003095
PubChem CID
1480003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1480003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.065221  H Acceptors
H Donor LogD (pH = 5.5) 0.7028569 
LogD (pH = 7.4) -0.97067213  Log P 2.149831 
Molar Refractivity 58.3051 cm3 Polarizability 21.567055 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
206 - 209 °C expand Show data source
206-209°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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