1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane

C14H24ClF — CID 126554882

IUPAC1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane
SMILESCCC1CCC(C2CCC(Cl)CC2)C(F)C1
InChIInChI=1S/C14H24ClF/c1-2-10-3-8-13(14(16)9-10)11-4-6-12(15)7-5-11/h10-14H,2-9H2,1H3
InChIKeyPQENDPGSFPEUOE-UHFFFAOYSA-N
MW246.80 g/mol
LogP4.95
Rot. Bonds2

About 1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane

1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane (PubChem CID 126554882) has the molecular formula C14H24ClF and a molecular weight of 246.80 g/mol. Its IUPAC name is 1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane.

Molecular Properties

Compound Name1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane
PubChem CID126554882
Molecular FormulaC14H24ClF
Molecular Weight246.80 g/mol
Exact Mass246.16
IUPAC Name1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane
SMILESCCC1CCC(C2CCC(Cl)CC2)C(F)C1
InChIInChI=1S/C14H24ClF/c1-2-10-3-8-13(14(16)9-10)11-4-6-12(15)7-5-11/h10-14H,2-9H2,1H3
InChIKeyPQENDPGSFPEUOE-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.80
LogP ≤ 54.95
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-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane?
The IUPAC name of 1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane (CID 126554882) is 1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane.
What is the SMILES notation for 1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane?
The canonical SMILES for 1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane is CCC1CCC(C2CCC(Cl)CC2)C(F)C1.
What is the InChIKey of 1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane?
The InChIKey is PQENDPGSFPEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClF/c1-2-10-3-8-13(14(16)9-10)11-4-6-12(15)7-5-11/h10-14H,2-9H2,1H3.
What are the key properties of 1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane?
1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane has a molecular weight of 246.80 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorocyclohexyl)-4-ethyl-2-fluorocyclohexane is sourced from PubChem (CID 126554882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).