methyl 4-(trifluoromethyl)cyclohexane-1-carboxylate

• ChemBase ID: 51443
• Molecular Formular: C9H13F3O2
• Molecular Mass: 210.1935296
• Monoisotopic Mass: 210.08676432
• SMILES: C1(CCC(CC1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)C1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C9H13F3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h6-7H,2-5H2,1H3
• InChIKey: UKBPRMAOEHOALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
• Synonyms: 4-(Trifluoromethyl)cyclohexanecarboxylic acid methyl ester

Database IDs

• MDL Number: MFCD14525503
• PubChem SID: 162056206
• PubChem CID: 18942988

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.600364
• LogD (pH = 7.4): 2.600364
• Log P: 2.600364
• Molar Refractivity: 44.0215 cm^3
• Polarizability: 16.839022 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%