1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane

C13H24ClF — CID 142417635

IUPAC1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane
SMILESCC(C)CC(F)C(C)C1CCC(Cl)CC1
InChIInChI=1S/C13H24ClF/c1-9(2)8-13(15)10(3)11-4-6-12(14)7-5-11/h9-13H,4-8H2,1-3H3
InChIKeyCNKAXARPHGQEPU-UHFFFAOYSA-N
MW234.79 g/mol
LogP4.80
Rot. Bonds4

About 1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane

1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane (PubChem CID 142417635) has the molecular formula C13H24ClF and a molecular weight of 234.79 g/mol. Its IUPAC name is 1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane
PubChem CID142417635
Molecular FormulaC13H24ClF
Molecular Weight234.79 g/mol
Exact Mass234.16
IUPAC Name1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane
SMILESCC(C)CC(F)C(C)C1CCC(Cl)CC1
InChIInChI=1S/C13H24ClF/c1-9(2)8-13(15)10(3)11-4-6-12(14)7-5-11/h9-13H,4-8H2,1-3H3
InChIKeyCNKAXARPHGQEPU-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.79
LogP ≤ 54.80
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-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane?
The IUPAC name of 1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane (CID 142417635) is 1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane.
What is the SMILES notation for 1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane?
The canonical SMILES for 1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane is CC(C)CC(F)C(C)C1CCC(Cl)CC1.
What is the InChIKey of 1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane?
The InChIKey is CNKAXARPHGQEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClF/c1-9(2)8-13(15)10(3)11-4-6-12(14)7-5-11/h9-13H,4-8H2,1-3H3.
What are the key properties of 1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane?
1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane has a molecular weight of 234.79 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-fluoro-5-methylhexan-2-yl)cyclohexane is sourced from PubChem (CID 142417635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).