1-chloro-2-fluoro-4-propan-2-ylcyclohexane

C9H16ClF — CID 166010830

IUPAC1-chloro-2-fluoro-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(Cl)C(F)C1
InChIInChI=1S/C9H16ClF/c1-6(2)7-3-4-8(10)9(11)5-7/h6-9H,3-5H2,1-2H3
InChIKeyQKSZBRUKYSZXPT-UHFFFAOYSA-N
MW178.68 g/mol
LogP3.39
Rot. Bonds1

About 1-chloro-2-fluoro-4-propan-2-ylcyclohexane

1-chloro-2-fluoro-4-propan-2-ylcyclohexane (PubChem CID 166010830) has the molecular formula C9H16ClF and a molecular weight of 178.68 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-propan-2-ylcyclohexane
PubChem CID166010830
Molecular FormulaC9H16ClF
Molecular Weight178.68 g/mol
Exact Mass178.09
IUPAC Name1-chloro-2-fluoro-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(Cl)C(F)C1
InChIInChI=1S/C9H16ClF/c1-6(2)7-3-4-8(10)9(11)5-7/h6-9H,3-5H2,1-2H3
InChIKeyQKSZBRUKYSZXPT-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.68
LogP ≤ 53.39
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-propan-2-ylcyclohexane?
The IUPAC name of 1-chloro-2-fluoro-4-propan-2-ylcyclohexane (CID 166010830) is 1-chloro-2-fluoro-4-propan-2-ylcyclohexane.
What is the SMILES notation for 1-chloro-2-fluoro-4-propan-2-ylcyclohexane?
The canonical SMILES for 1-chloro-2-fluoro-4-propan-2-ylcyclohexane is CC(C)C1CCC(Cl)C(F)C1.
What is the InChIKey of 1-chloro-2-fluoro-4-propan-2-ylcyclohexane?
The InChIKey is QKSZBRUKYSZXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF/c1-6(2)7-3-4-8(10)9(11)5-7/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-chloro-2-fluoro-4-propan-2-ylcyclohexane?
1-chloro-2-fluoro-4-propan-2-ylcyclohexane has a molecular weight of 178.68 g/mol, XLogP of 3.39, 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-propan-2-ylcyclohexane is sourced from PubChem (CID 166010830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).