N-[2-chloro-5-(trifluoromethyl)phenyl]formamide

• ChemBase ID: 100007
• Molecular Formular: C8H5ClF3NO
• Molecular Mass: 223.5796096
• Monoisotopic Mass: 223.00117613
• SMILES: N(c1c(ccc(c1)C(F)(F)F)Cl)C=O
• Canonical SMILES: O=CNc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-4H,(H,13,14)
• InChIKey: XEAIJWFDADPVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(trifluoromethyl)phenyl]formamide
• IUPAC Traditional name: N-[2-chloro-5-(trifluoromethyl)phenyl]formamide
• Synonyms: N-Formyl 2-chloro-5-(trifluoromethyl)aniline; N-[2-Chloro-5-(trifluoromethyl)phenyl]formamide; 4-Chloro-3-formamidobenzotrifluoride

Database IDs

• CAS Number: 657-63-6
• MDL Number: MFCD00021000
• PubChem SID: 162086248
• PubChem CID: 242309

CALCULATED PROPERTIES

• Acid pKa: 13.309031
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6441507
• LogD (pH = 7.4): 2.64415
• Log P: 2.6441507
• Molar Refractivity: 47.209 cm^3
• Polarizability: 16.653961 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant