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

• ChemBase ID: 287529
• Molecular Formular: C21H30F2
• Molecular Mass: 320.4597064
• Monoisotopic Mass: 320.2315574
• SMILES: CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1
• Canonical SMILES: CCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H30F2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(22)21(23)14-19/h12-18H,2-11H2,1H3/t15-,16-,17-,18-
• InChIKey: FSWZOZXLWVWJAH-OPMHRUBESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82832-57-3
• MDL Number: MFCD09838997
• PubChem SID: 180673060
• PubChem CID: 581325

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.438382
• LogD (pH = 7.4): 7.438382
• Log P: 7.438382
• Molar Refractivity: 92.132 cm^3
• Polarizability: 35.71076 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%