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

C21H30F2 — CID 22184030

IUPAC1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene
SMILESCCC1CCC(C2CCC(c3ccc(C)c(F)c3F)CC2)CC1
InChIInChI=1S/C21H30F2/c1-3-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-4-14(2)20(22)21(19)23/h4,13,15-18H,3,5-12H2,1-2H3
InChIKeyGDXLAJNVPUQWRF-UHFFFAOYSA-N
MW320.47 g/mol
LogP6.76
Rot. Bonds3

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

1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene (PubChem CID 22184030) has the molecular formula C21H30F2 and a molecular weight of 320.47 g/mol. Its IUPAC name is 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene
PubChem CID22184030
Molecular FormulaC21H30F2
Molecular Weight320.47 g/mol
Exact Mass320.23
IUPAC Name1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene
SMILESCCC1CCC(C2CCC(c3ccc(C)c(F)c3F)CC2)CC1
InChIInChI=1S/C21H30F2/c1-3-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-4-14(2)20(22)21(19)23/h4,13,15-18H,3,5-12H2,1-2H3
InChIKeyGDXLAJNVPUQWRF-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene (CID 22184030) is 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene is CCC1CCC(C2CCC(c3ccc(C)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is GDXLAJNVPUQWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2/c1-3-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-4-14(2)20(22)21(19)23/h4,13,15-18H,3,5-12H2,1-2H3.
What are the key properties of 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene?
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 320.47 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 22184030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).