2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane

C16H27ClF2O — CID 89017316

IUPAC2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane
SMILESCC1CCC(CCCOC2C(F)CCC(F)C2Cl)CC1
InChIInChI=1S/C16H27ClF2O/c1-11-4-6-12(7-5-11)3-2-10-20-16-14(19)9-8-13(18)15(16)17/h11-16H,2-10H2,1H3
InChIKeyKWDQAKNGAAKLLG-UHFFFAOYSA-N
MW308.84 g/mol
LogP5.06
Rot. Bonds5

About 2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane

2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane (PubChem CID 89017316) has the molecular formula C16H27ClF2O and a molecular weight of 308.84 g/mol. Its IUPAC name is 2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane.

Molecular Properties

Compound Name2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane
PubChem CID89017316
Molecular FormulaC16H27ClF2O
Molecular Weight308.84 g/mol
Exact Mass308.17
IUPAC Name2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane
SMILESCC1CCC(CCCOC2C(F)CCC(F)C2Cl)CC1
InChIInChI=1S/C16H27ClF2O/c1-11-4-6-12(7-5-11)3-2-10-20-16-14(19)9-8-13(18)15(16)17/h11-16H,2-10H2,1H3
InChIKeyKWDQAKNGAAKLLG-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.84
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane?
The IUPAC name of 2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane (CID 89017316) is 2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane.
What is the SMILES notation for 2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane?
The canonical SMILES for 2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane is CC1CCC(CCCOC2C(F)CCC(F)C2Cl)CC1.
What is the InChIKey of 2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane?
The InChIKey is KWDQAKNGAAKLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClF2O/c1-11-4-6-12(7-5-11)3-2-10-20-16-14(19)9-8-13(18)15(16)17/h11-16H,2-10H2,1H3.
What are the key properties of 2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane?
2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane has a molecular weight of 308.84 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-difluoro-3-[3-(4-methylcyclohexyl)propoxy]cyclohexane is sourced from PubChem (CID 89017316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).