3-chloro-4-fluorohexane

C6H12ClF — CID 12545925

IUPAC3-chloro-4-fluorohexane
SMILESCCC(F)C(Cl)CC
InChIInChI=1S/C6H12ClF/c1-3-5(7)6(8)4-2/h5-6H,3-4H2,1-2H3
InChIKeyUPXFAIJEAILWFH-UHFFFAOYSA-N
MW138.61 g/mol
LogP2.75
Rot. Bonds3

About 3-chloro-4-fluorohexane

3-chloro-4-fluorohexane (PubChem CID 12545925) has the molecular formula C6H12ClF and a molecular weight of 138.61 g/mol. Its IUPAC name is 3-chloro-4-fluorohexane.

Molecular Properties

Compound Name3-chloro-4-fluorohexane
PubChem CID12545925
Molecular FormulaC6H12ClF
Molecular Weight138.61 g/mol
Exact Mass138.06
IUPAC Name3-chloro-4-fluorohexane
SMILESCCC(F)C(Cl)CC
InChIInChI=1S/C6H12ClF/c1-3-5(7)6(8)4-2/h5-6H,3-4H2,1-2H3
InChIKeyUPXFAIJEAILWFH-UHFFFAOYSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.61
LogP ≤ 52.75
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 3-chloro-4-fluorohexane?
The IUPAC name of 3-chloro-4-fluorohexane (CID 12545925) is 3-chloro-4-fluorohexane.
What is the SMILES notation for 3-chloro-4-fluorohexane?
The canonical SMILES for 3-chloro-4-fluorohexane is CCC(F)C(Cl)CC.
What is the InChIKey of 3-chloro-4-fluorohexane?
The InChIKey is UPXFAIJEAILWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClF/c1-3-5(7)6(8)4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-chloro-4-fluorohexane?
3-chloro-4-fluorohexane has a molecular weight of 138.61 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluorohexane is sourced from PubChem (CID 12545925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).