2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene

C20H28F2O — CID 15540218

IUPAC2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene
SMILESCOC1CCC(C2CCC(c3ccc(C)c(F)c3F)CC2)CC1
InChIInChI=1S/C20H28F2O/c1-13-3-12-18(20(22)19(13)21)16-6-4-14(5-7-16)15-8-10-17(23-2)11-9-15/h3,12,14-17H,4-11H2,1-2H3
InChIKeyVRWXHLUBJSOSQD-UHFFFAOYSA-N
MW322.44 g/mol
LogP5.75
Rot. Bonds3

About 2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene

2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene (PubChem CID 15540218) has the molecular formula C20H28F2O and a molecular weight of 322.44 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene
PubChem CID15540218
Molecular FormulaC20H28F2O
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene
SMILESCOC1CCC(C2CCC(c3ccc(C)c(F)c3F)CC2)CC1
InChIInChI=1S/C20H28F2O/c1-13-3-12-18(20(22)19(13)21)16-6-4-14(5-7-16)15-8-10-17(23-2)11-9-15/h3,12,14-17H,4-11H2,1-2H3
InChIKeyVRWXHLUBJSOSQD-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-Fluorophenyl)cyclohexan-1-ol
CID 3913467
4-(4-Octylphenyl)cyclohexan-1-ol
CID 19863155
MeP2OcHPa
CID 14847948
3P2OcHPa
CID 14847950
4P3OcHPa
CID 14847958
MeP4OcHPa
CID 14847962
2P5OcHPa
CID 14847970
5PMeOcHPa
CID 14847994
FPMeOcHPa
CID 23391107
FP5OcHPa
CID 23391108
FP3OcHPa
CID 23391109
FP4OcHPa
CID 23391127

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene (CID 15540218) is 2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene is COC1CCC(C2CCC(c3ccc(C)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene?
The InChIKey is VRWXHLUBJSOSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O/c1-13-3-12-18(20(22)19(13)21)16-6-4-14(5-7-16)15-8-10-17(23-2)11-9-15/h3,12,14-17H,4-11H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene?
2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene has a molecular weight of 322.44 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene is sourced from PubChem (CID 15540218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).