1-chloro-2-fluoro-4-methoxycyclohexane

C7H12ClFO — CID 44558031

IUPAC1-chloro-2-fluoro-4-methoxycyclohexane
SMILESCOC1CCC(Cl)C(F)C1
InChIInChI=1S/C7H12ClFO/c1-10-5-2-3-6(8)7(9)4-5/h5-7H,2-4H2,1H3
InChIKeyBAJZZUFSVFAQKW-UHFFFAOYSA-N
MW166.62 g/mol
LogP2.13
Rot. Bonds1

About 1-chloro-2-fluoro-4-methoxycyclohexane

1-chloro-2-fluoro-4-methoxycyclohexane (PubChem CID 44558031) has the molecular formula C7H12ClFO and a molecular weight of 166.62 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-methoxycyclohexane.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-methoxycyclohexane
PubChem CID44558031
Molecular FormulaC7H12ClFO
Molecular Weight166.62 g/mol
Exact Mass166.06
IUPAC Name1-chloro-2-fluoro-4-methoxycyclohexane
SMILESCOC1CCC(Cl)C(F)C1
InChIInChI=1S/C7H12ClFO/c1-10-5-2-3-6(8)7(9)4-5/h5-7H,2-4H2,1H3
InChIKeyBAJZZUFSVFAQKW-UHFFFAOYSA-N
XLogP2.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.62
LogP ≤ 52.13
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-2-fluoro-4-methoxycyclohexane?
The IUPAC name of 1-chloro-2-fluoro-4-methoxycyclohexane (CID 44558031) is 1-chloro-2-fluoro-4-methoxycyclohexane.
What is the SMILES notation for 1-chloro-2-fluoro-4-methoxycyclohexane?
The canonical SMILES for 1-chloro-2-fluoro-4-methoxycyclohexane is COC1CCC(Cl)C(F)C1.
What is the InChIKey of 1-chloro-2-fluoro-4-methoxycyclohexane?
The InChIKey is BAJZZUFSVFAQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClFO/c1-10-5-2-3-6(8)7(9)4-5/h5-7H,2-4H2,1H3.
What are the key properties of 1-chloro-2-fluoro-4-methoxycyclohexane?
1-chloro-2-fluoro-4-methoxycyclohexane has a molecular weight of 166.62 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-methoxycyclohexane is sourced from PubChem (CID 44558031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).