1,2-difluoro-4-[(1r,4r)-4-[(1s,4r)-4-butylcyclohexyl]cyclohexyl]benzene

• ChemBase ID: 287528
• Molecular Formular: C22H32F2
• Molecular Mass: 334.4862864
• Monoisotopic Mass: 334.24720746
• SMILES: Fc1ccc([C@H]2CC[C@H]([C@H]3CC[C@H](CCCC)CC3)CC2)cc1F
• Canonical SMILES: CCCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H32F2/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(23)22(24)15-20/h13-19H,2-12H2,1H3/t16-,17-,18-,19-
• InChIKey: NZXZINXFUSKTPH-VVPTUSLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-4-[(1r,4r)-4-[(1s,4r)-4-butylcyclohexyl]cyclohexyl]benzene
• IUPAC Traditional name: 1,2-difluoro-4-[(1r,4r)-4-[(1s,4r)-4-butylcyclohexyl]cyclohexyl]benzene
• Synonyms: trans,trans-4-Butyl-4'-(3,4-difluorophenyl)-1,1'-bi(cyclohexane)

Database IDs

• CAS Number: 82832-58-4
• MDL Number: MFCD11053391
• PubChem SID: 180673059
• PubChem CID: 14993439

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.882951
• LogD (pH = 7.4): 7.882951
• Log P: 7.882951
• Molar Refractivity: 96.733 cm^3
• Polarizability: 37.55203 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%