1-butoxy-2,3-difluoro-4-methylcyclohexane

C11H20F2O — CID 71099916

IUPAC1-butoxy-2,3-difluoro-4-methylcyclohexane
SMILESCCCCOC1CCC(C)C(F)C1F
InChIInChI=1S/C11H20F2O/c1-3-4-7-14-9-6-5-8(2)10(12)11(9)13/h8-11H,3-7H2,1-2H3
InChIKeyUSYQYSSWTWLVED-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.28
Rot. Bonds4

About 1-butoxy-2,3-difluoro-4-methylcyclohexane

1-butoxy-2,3-difluoro-4-methylcyclohexane (PubChem CID 71099916) has the molecular formula C11H20F2O and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-methylcyclohexane.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-methylcyclohexane
PubChem CID71099916
Molecular FormulaC11H20F2O
Molecular Weight206.28 g/mol
Exact Mass206.15
IUPAC Name1-butoxy-2,3-difluoro-4-methylcyclohexane
SMILESCCCCOC1CCC(C)C(F)C1F
InChIInChI=1S/C11H20F2O/c1-3-4-7-14-9-6-5-8(2)10(12)11(9)13/h8-11H,3-7H2,1-2H3
InChIKeyUSYQYSSWTWLVED-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-methylcyclohexane?
The IUPAC name of 1-butoxy-2,3-difluoro-4-methylcyclohexane (CID 71099916) is 1-butoxy-2,3-difluoro-4-methylcyclohexane.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-methylcyclohexane?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-methylcyclohexane is CCCCOC1CCC(C)C(F)C1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-methylcyclohexane?
The InChIKey is USYQYSSWTWLVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O/c1-3-4-7-14-9-6-5-8(2)10(12)11(9)13/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-methylcyclohexane?
1-butoxy-2,3-difluoro-4-methylcyclohexane has a molecular weight of 206.28 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-methylcyclohexane is sourced from PubChem (CID 71099916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).