(1r,4s)-1-pentyl-4-(trifluoromethyl)cyclohexane

• ChemBase ID: 51388
• Molecular Formular: C12H21F3
• Molecular Mass: 222.2903496
• Monoisotopic Mass: 222.15953533
• SMILES: [C@H]1(CC[C@H](CC1)C(F)(F)F)CCCCC
• Canonical SMILES: CCCCC[C@@H]1CC[C@H](CC1)C(F)(F)F
• InChI: InChI=1S/C12H21F3/c1-2-3-4-5-10-6-8-11(9-7-10)12(13,14)15/h10-11H,2-9H2,1H3/t10-,11-
• InChIKey: NPMMFSZXNAUQMB-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4s)-1-pentyl-4-(trifluoromethyl)cyclohexane
• IUPAC Traditional name: (1r,4s)-1-pentyl-4-(trifluoromethyl)cyclohexane
• Synonyms: trans-1-n-Pentyl-4-(trifluoromethyl)cyclohexane

Database IDs

• MDL Number: MFCD11226629
• PubChem SID: 162056151
• PubChem CID: 45790573

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.297019
• LogD (pH = 7.4): 5.297019
• Log P: 5.297019
• Molar Refractivity: 55.9651 cm^3
• Polarizability: 21.291042 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%