1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane

C13H22ClF — CID 58151031

IUPAC1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CCC(Cl)C(F)C2)CC1
InChIInChI=1S/C13H22ClF/c1-9-2-4-10(5-3-9)11-6-7-12(14)13(15)8-11/h9-13H,2-8H2,1H3
InChIKeyTVONPWJRMANVOJ-UHFFFAOYSA-N
MW232.77 g/mol
LogP4.56
Rot. Bonds1

About 1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane

1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 58151031) has the molecular formula C13H22ClF and a molecular weight of 232.77 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane
PubChem CID58151031
Molecular FormulaC13H22ClF
Molecular Weight232.77 g/mol
Exact Mass232.14
IUPAC Name1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CCC(Cl)C(F)C2)CC1
InChIInChI=1S/C13H22ClF/c1-9-2-4-10(5-3-9)11-6-7-12(14)13(15)8-11/h9-13H,2-8H2,1H3
InChIKeyTVONPWJRMANVOJ-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.77
LogP ≤ 54.56
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 1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane (CID 58151031) is 1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane is CC1CCC(C2CCC(Cl)C(F)C2)CC1.
What is the InChIKey of 1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is TVONPWJRMANVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClF/c1-9-2-4-10(5-3-9)11-6-7-12(14)13(15)8-11/h9-13H,2-8H2,1H3.
What are the key properties of 1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane?
1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 232.77 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 58151031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).