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MFCD02656544 molecular structure
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N-(2-aminophenyl)-4-(trifluoromethyl)benzamide

ChemBase ID: 72225
Molecular Formular: C14H11F3N2O
Molecular Mass: 280.2451496
Monoisotopic Mass: 280.08234764
SMILES and InChIs

SMILES:
C(c1ccc(C(=O)Nc2c(N)cccc2)cc1)(F)(F)F
Canonical SMILES:
O=C(c1ccc(cc1)C(F)(F)F)Nc1ccccc1N
InChI:
InChI=1S/C14H11F3N2O/c15-14(16,17)10-7-5-9(6-8-10)13(20)19-12-4-2-1-3-11(12)18/h1-8H,18H2,(H,19,20)
InChIKey:
YSPFTDIQDFVVLO-UHFFFAOYSA-N

Cite this record

CBID:72225 http://www.chembase.cn/molecule-72225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-aminophenyl)-4-(trifluoromethyl)benzamide
IUPAC Traditional name
N-(2-aminophenyl)-4-(trifluoromethyl)benzamide
Synonyms
N-(2-Aminophenyl)-4-(trifluoromethyl)benzamide
N-(2-Aminophenyl)-4-(trifluoromethyl)benzamide
2-{[4-(Trifluoromethyl)benzoyl]amino}aniline
MDL Number
MFCD02656544
PubChem SID
162037330
PubChem CID
572427

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 572427 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.021064  H Acceptors
H Donor LogD (pH = 5.5) 3.1127746 
LogD (pH = 7.4) 3.114027  Log P 3.1140532 
Molar Refractivity 72.2656 cm3 Polarizability 25.150284 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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