3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane

C16H28ClF — CID 58163449

IUPAC3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
SMILESCC1CCC(CCC2CCC(C)C(F)C2Cl)CC1
InChIInChI=1S/C16H28ClF/c1-11-3-6-13(7-4-11)8-10-14-9-5-12(2)16(18)15(14)17/h11-16H,3-10H2,1-2H3
InChIKeyKFUUUUCFLYRUCO-UHFFFAOYSA-N
MW274.85 g/mol
LogP5.58
Rot. Bonds3

About 3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane

3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane (PubChem CID 58163449) has the molecular formula C16H28ClF and a molecular weight of 274.85 g/mol. Its IUPAC name is 3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane.

Molecular Properties

Compound Name3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
PubChem CID58163449
Molecular FormulaC16H28ClF
Molecular Weight274.85 g/mol
Exact Mass274.19
IUPAC Name3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
SMILESCC1CCC(CCC2CCC(C)C(F)C2Cl)CC1
InChIInChI=1S/C16H28ClF/c1-11-3-6-13(7-4-11)8-10-14-9-5-12(2)16(18)15(14)17/h11-16H,3-10H2,1-2H3
InChIKeyKFUUUUCFLYRUCO-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.85
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane?
The IUPAC name of 3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane (CID 58163449) is 3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane.
What is the SMILES notation for 3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane?
The canonical SMILES for 3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane is CC1CCC(CCC2CCC(C)C(F)C2Cl)CC1.
What is the InChIKey of 3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane?
The InChIKey is KFUUUUCFLYRUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClF/c1-11-3-6-13(7-4-11)8-10-14-9-5-12(2)16(18)15(14)17/h11-16H,3-10H2,1-2H3.
What are the key properties of 3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane?
3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane has a molecular weight of 274.85 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane is sourced from PubChem (CID 58163449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).