1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane

C21H36ClF — CID 54573929

IUPAC1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane
SMILESCC1CCC(C2CCC(CCC3CCC(Cl)CC3)CC2)C(F)C1
InChIInChI=1S/C21H36ClF/c1-15-2-13-20(21(23)14-15)18-9-5-16(6-10-18)3-4-17-7-11-19(22)12-8-17/h15-21H,2-14H2,1H3
InChIKeyZZFZKTAINAIDSI-UHFFFAOYSA-N
MW342.97 g/mol
LogP7.14
Rot. Bonds4

About 1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane

1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane (PubChem CID 54573929) has the molecular formula C21H36ClF and a molecular weight of 342.97 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane.

Molecular Properties

Compound Name1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane
PubChem CID54573929
Molecular FormulaC21H36ClF
Molecular Weight342.97 g/mol
Exact Mass342.25
IUPAC Name1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane
SMILESCC1CCC(C2CCC(CCC3CCC(Cl)CC3)CC2)C(F)C1
InChIInChI=1S/C21H36ClF/c1-15-2-13-20(21(23)14-15)18-9-5-16(6-10-18)3-4-17-7-11-19(22)12-8-17/h15-21H,2-14H2,1H3
InChIKeyZZFZKTAINAIDSI-UHFFFAOYSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.97
LogP ≤ 57.14
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-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane?
The IUPAC name of 1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane (CID 54573929) is 1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane.
What is the SMILES notation for 1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane?
The canonical SMILES for 1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane is CC1CCC(C2CCC(CCC3CCC(Cl)CC3)CC2)C(F)C1.
What is the InChIKey of 1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane?
The InChIKey is ZZFZKTAINAIDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36ClF/c1-15-2-13-20(21(23)14-15)18-9-5-16(6-10-18)3-4-17-7-11-19(22)12-8-17/h15-21H,2-14H2,1H3.
What are the key properties of 1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane?
1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane has a molecular weight of 342.97 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorocyclohexyl)ethyl]cyclohexyl]-2-fluoro-4-methylcyclohexane is sourced from PubChem (CID 54573929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).