2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

C26H31F3O — CID 158933445

IUPAC2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCOc1ccc(-c2ccc(C3CCC(C4CCC(C)CC4)CC3)c(F)c2F)cc1F
InChIInChI=1S/C26H31F3O/c1-16-3-5-17(6-4-16)18-7-9-19(10-8-18)21-12-13-22(26(29)25(21)28)20-11-14-24(30-2)23(27)15-20/h11-19H,3-10H2,1-2H3
InChIKeyQDHVTPILMRIPJU-UHFFFAOYSA-N
MW416.53 g/mol
LogP7.88
Rot. Bonds4

About 2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (PubChem CID 158933445) has the molecular formula C26H31F3O and a molecular weight of 416.53 g/mol. Its IUPAC name is 2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
PubChem CID158933445
Molecular FormulaC26H31F3O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCOc1ccc(-c2ccc(C3CCC(C4CCC(C)CC4)CC3)c(F)c2F)cc1F
InChIInChI=1S/C26H31F3O/c1-16-3-5-17(6-4-16)18-7-9-19(10-8-18)21-12-13-22(26(29)25(21)28)20-11-14-24(30-2)23(27)15-20/h11-19H,3-10H2,1-2H3
InChIKeyQDHVTPILMRIPJU-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-methoxybenzene
CID 70820671
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane
CID 159164555
2,3-difluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylcyclohexyl)benzene
CID 58987197
2,3-difluoro-1-methoxy-4-(4-methylcyclohexyl)benzene;ethane
CID 142351768
1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144647908
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-(4-methylphenyl)benzene
CID 129171181
2-fluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;fluoromethane
CID 123561678
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-propoxybenzene
CID 59874030
2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane
CID 88998214
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]ethyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 143909052
5-[2,3-difluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]-2-hexyloxane
CID 126765450
2-fluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144809449

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (CID 158933445) is 2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is COc1ccc(-c2ccc(C3CCC(C4CCC(C)CC4)CC3)c(F)c2F)cc1F.
What is the InChIKey of 2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The InChIKey is QDHVTPILMRIPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O/c1-16-3-5-17(6-4-16)18-7-9-19(10-8-18)21-12-13-22(26(29)25(21)28)20-11-14-24(30-2)23(27)15-20/h11-19H,3-10H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene has a molecular weight of 416.53 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 158933445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).