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657-78-3 molecular structure
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N-[3-(trifluoromethyl)phenyl]formamide

ChemBase ID: 9237
Molecular Formular: C8H6F3NO
Molecular Mass: 189.1345496
Monoisotopic Mass: 189.04014848
SMILES and InChIs

SMILES:
c1cc(cc(c1)NC=O)C(F)(F)F
Canonical SMILES:
O=CNc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-5H,(H,12,13)
InChIKey:
PPECHNDWLRNHEA-UHFFFAOYSA-N

Cite this record

CBID:9237 http://www.chembase.cn/molecule-9237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(trifluoromethyl)phenyl]formamide
IUPAC Traditional name
N-[3-(trifluoromethyl)phenyl]formamide
Synonyms
3-(Trifluoromethyl)formanilide 97%
3-(Trifluoromethyl)formanilide
CAS Number
657-78-3
MDL Number
MFCD00021013
PubChem SID
160972544
PubChem CID
12609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.9338665  H Acceptors
H Donor LogD (pH = 5.5) 2.040106 
LogD (pH = 7.4) 2.040106  Log P 2.040106 
Molar Refractivity 42.4042 cm3 Polarizability 14.639525 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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