2-[3-(trifluoromethyl)cyclohexyl]acetic acid

• ChemBase ID: 260258
• Molecular Formular: C9H13F3O2
• Molecular Mass: 210.1935296
• Monoisotopic Mass: 210.08676432
• SMILES: C(C1CC(CC(=O)O)CCC1)(F)(F)F
• Canonical SMILES: OC(=O)CC1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C9H13F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h6-7H,1-5H2,(H,13,14)
• InChIKey: BUJBAYNWPMAINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)cyclohexyl]acetic acid
• IUPAC Traditional name: [3-(trifluoromethyl)cyclohexyl]acetic acid
• Synonyms: 2-[3-(trifluoromethyl)cyclohexyl]acetic acid

Database IDs

• CAS Number: 120976-33-2
• MDL Number: MFCD04973002
• PubChem SID: 164316168
• PubChem CID: 14424170

CALCULATED PROPERTIES

• Acid pKa: 4.2889276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4081575
• LogD (pH = 7.4): -0.32795572
• Log P: 2.6430714
• Molar Refractivity: 43.8275 cm^3
• Polarizability: 16.62063 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%