2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

C21H30ClF — CID 158163044

IUPAC2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCc1cc(C)c(C2CCC(C3CCC(C)CC3)CC2)c(F)c1Cl
InChIInChI=1S/C21H30ClF/c1-13-4-6-16(7-5-13)17-8-10-18(11-9-17)19-14(2)12-15(3)20(22)21(19)23/h12-13,16-18H,4-11H2,1-3H3
InChIKeyOHTHDVTYGXAZJD-UHFFFAOYSA-N
MW336.92 g/mol
LogP7.20
Rot. Bonds2

About 2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (PubChem CID 158163044) has the molecular formula C21H30ClF and a molecular weight of 336.92 g/mol. Its IUPAC name is 2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
PubChem CID158163044
Molecular FormulaC21H30ClF
Molecular Weight336.92 g/mol
Exact Mass336.20
IUPAC Name2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCc1cc(C)c(C2CCC(C3CCC(C)CC3)CC2)c(F)c1Cl
InChIInChI=1S/C21H30ClF/c1-13-4-6-16(7-5-13)17-8-10-18(11-9-17)19-14(2)12-15(3)20(22)21(19)23/h12-13,16-18H,4-11H2,1-3H3
InChIKeyOHTHDVTYGXAZJD-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.92
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene 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 2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (CID 158163044) is 2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is Cc1cc(C)c(C2CCC(C3CCC(C)CC3)CC2)c(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The InChIKey is OHTHDVTYGXAZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClF/c1-13-4-6-16(7-5-13)17-8-10-18(11-9-17)19-14(2)12-15(3)20(22)21(19)23/h12-13,16-18H,4-11H2,1-3H3.
What are the key properties of 2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene has a molecular weight of 336.92 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-1,5-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 158163044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).