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MFCD02661624 molecular structure
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3-(4-nitrophenyl)-3-(trifluoroacetamido)propanoic acid

ChemBase ID: 40099
Molecular Formular: C11H9F3N2O5
Molecular Mass: 306.1947696
Monoisotopic Mass: 306.04635606
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(CC(=O)O)NC(=O)C(F)(F)F)[N+](=O)[O-]
Canonical SMILES:
OC(=O)CC(c1ccc(cc1)[N+](=O)[O-])NC(=O)C(F)(F)F
InChI:
InChI=1S/C11H9F3N2O5/c12-11(13,14)10(19)15-8(5-9(17)18)6-1-3-7(4-2-6)16(20)21/h1-4,8H,5H2,(H,15,19)(H,17,18)
InChIKey:
OJABKAZQBHGKTP-UHFFFAOYSA-N

Cite this record

CBID:40099 http://www.chembase.cn/molecule-40099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-nitrophenyl)-3-(trifluoroacetamido)propanoic acid
IUPAC Traditional name
3-(4-nitrophenyl)-3-(trifluoroacetamido)propanoic acid
Synonyms
3-(4-nitrophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
3-(4-Nitrophenyl)-3-[(2,2,2-trifluoroacetyl)amino] propanoic acid
MDL Number
MFCD02661624
PubChem SID
162044862
PubChem CID
2768172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2768172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5623624  H Acceptors
H Donor LogD (pH = 5.5) -0.53125966 
LogD (pH = 7.4) -2.4482884  Log P 1.7649368 
Molar Refractivity 62.7643 cm3 Polarizability 22.950298 Å3
Polar Surface Area 112.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168 - 170 °C expand Show data source
168-170°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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