1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene

C27H31F3O — CID 59938814

IUPAC1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(OC(F)(F)C3=C(F)CC(C4CCC(C)CC4)CC3)cc2)cc1
InChIInChI=1S/C27H31F3O/c1-18-3-7-20(8-4-18)21-11-14-24(15-12-21)31-27(29,30)25-16-13-23(17-26(25)28)22-9-5-19(2)6-10-22/h3-4,7-8,11-12,14-15,19,22-23H,5-6,9-10,13,16-17H2,1-2H3
InChIKeyBHEYBFCYJDMDAO-UHFFFAOYSA-N
MW428.54 g/mol
LogP8.48
Rot. Bonds5

About 1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene

1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene (PubChem CID 59938814) has the molecular formula C27H31F3O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene
PubChem CID59938814
Molecular FormulaC27H31F3O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(OC(F)(F)C3=C(F)CC(C4CCC(C)CC4)CC3)cc2)cc1
InChIInChI=1S/C27H31F3O/c1-18-3-7-20(8-4-18)21-11-14-24(15-12-21)31-27(29,30)25-16-13-23(17-26(25)28)22-9-5-19(2)6-10-22/h3-4,7-8,11-12,14-15,19,22-23H,5-6,9-10,13,16-17H2,1-2H3
InChIKeyBHEYBFCYJDMDAO-UHFFFAOYSA-N
XLogP8.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene?
The IUPAC name of 1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene (CID 59938814) is 1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene is Cc1ccc(-c2ccc(OC(F)(F)C3=C(F)CC(C4CCC(C)CC4)CC3)cc2)cc1.
What is the InChIKey of 1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene?
The InChIKey is BHEYBFCYJDMDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O/c1-18-3-7-20(8-4-18)21-11-14-24(15-12-21)31-27(29,30)25-16-13-23(17-26(25)28)22-9-5-19(2)6-10-22/h3-4,7-8,11-12,14-15,19,22-23H,5-6,9-10,13,16-17H2,1-2H3.
What are the key properties of 1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene?
1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene has a molecular weight of 428.54 g/mol, XLogP of 8.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexen-1-yl]methoxy]-4-(4-methylphenyl)benzene is sourced from PubChem (CID 59938814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).