N-[3-(trifluoromethyl)phenyl]cyclopentanecarboxamide

• ChemBase ID: 94450
• Molecular Formular: C13H14F3NO
• Molecular Mass: 257.2515696
• Monoisotopic Mass: 257.10274873
• SMILES: N(c1cccc(c1)C(F)(F)F)C(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO/c14-13(15,16)10-6-3-7-11(8-10)17-12(18)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H,17,18)
• InChIKey: PPEXRKPFMAVBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(trifluoromethyl)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[3-(trifluoromethyl)phenyl]cyclopentanecarboxamide
• Synonyms: 3'-(Trifluoromethyl)cyclopentanecarboxanilide

Database IDs

• CAS Number: 13691-84-4
• MDL Number: MFCD00043472
• PubChem SID: 162081104
• PubChem CID: 139545

CALCULATED PROPERTIES

• Acid pKa: 13.775097
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.757738
• LogD (pH = 7.4): 3.757738
• Log P: 3.757738
• Molar Refractivity: 63.4959 cm^3
• Polarizability: 22.947489 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant