N-[3-(trifluoromethyl)phenyl]formamide

• ChemBase ID: 9237
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(trifluoromethyl)phenyl]formamide
• IUPAC Traditional name: N-[3-(trifluoromethyl)phenyl]formamide
• Synonyms: 3-(Trifluoromethyl)formanilide 97%; 3-(Trifluoromethyl)formanilide

Database IDs

• CAS Number: 657-78-3
• MDL Number: MFCD00021013
• PubChem SID: 160972544
• PubChem CID: 12609

CALCULATED PROPERTIES

• Acid pKa: 14.9338665
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.040106
• LogD (pH = 7.4): 2.040106
• Log P: 2.040106
• Molar Refractivity: 42.4042 cm^3
• Polarizability: 14.639525 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%