1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 252162
• Molecular Formular: C13H13F3O2
• Molecular Mass: 258.2363296
• Monoisotopic Mass: 258.08676432
• SMILES: C(c1cc(C2(C(=O)O)CCCC2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)C1(CCCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13F3O2/c14-13(15,16)10-5-3-4-9(8-10)12(11(17)18)6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,17,18)
• InChIKey: APRXSIMKSSZHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
• Synonyms: 1-[3-(trifluoromethyl)phenyl]cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD08239600
• PubChem SID: 164308072
• PubChem CID: 9167232

CALCULATED PROPERTIES

• Acid pKa: 4.0969243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5965765
• LogD (pH = 7.4): 0.9123848
• Log P: 4.0132546
• Molar Refractivity: 59.8146 cm^3
• Polarizability: 22.323837 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 3.759

Product Information

• Purity: 95%