1-chloro-3-fluoro-4-methoxyhexane

C7H14ClFO — CID 54337393

IUPAC1-chloro-3-fluoro-4-methoxyhexane
SMILESCCC(OC)C(F)CCCl
InChIInChI=1S/C7H14ClFO/c1-3-7(10-2)6(9)4-5-8/h6-7H,3-5H2,1-2H3
InChIKeyRXZWWGSKISYQCG-UHFFFAOYSA-N
MW168.64 g/mol
LogP2.38
Rot. Bonds5

About 1-chloro-3-fluoro-4-methoxyhexane

1-chloro-3-fluoro-4-methoxyhexane (PubChem CID 54337393) has the molecular formula C7H14ClFO and a molecular weight of 168.64 g/mol. Its IUPAC name is 1-chloro-3-fluoro-4-methoxyhexane.

Molecular Properties

Compound Name1-chloro-3-fluoro-4-methoxyhexane
PubChem CID54337393
Molecular FormulaC7H14ClFO
Molecular Weight168.64 g/mol
Exact Mass168.07
IUPAC Name1-chloro-3-fluoro-4-methoxyhexane
SMILESCCC(OC)C(F)CCCl
InChIInChI=1S/C7H14ClFO/c1-3-7(10-2)6(9)4-5-8/h6-7H,3-5H2,1-2H3
InChIKeyRXZWWGSKISYQCG-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.64
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-3-fluoro-4-methoxyhexane?
The IUPAC name of 1-chloro-3-fluoro-4-methoxyhexane (CID 54337393) is 1-chloro-3-fluoro-4-methoxyhexane.
What is the SMILES notation for 1-chloro-3-fluoro-4-methoxyhexane?
The canonical SMILES for 1-chloro-3-fluoro-4-methoxyhexane is CCC(OC)C(F)CCCl.
What is the InChIKey of 1-chloro-3-fluoro-4-methoxyhexane?
The InChIKey is RXZWWGSKISYQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClFO/c1-3-7(10-2)6(9)4-5-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-chloro-3-fluoro-4-methoxyhexane?
1-chloro-3-fluoro-4-methoxyhexane has a molecular weight of 168.64 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-4-methoxyhexane is sourced from PubChem (CID 54337393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).