2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane

C16H26F2O — CID 118191202

IUPAC2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane
SMILESC=CCC1CCC(C2CCC(OC)C(F)C2F)CC1
InChIInChI=1S/C16H26F2O/c1-3-4-11-5-7-12(8-6-11)13-9-10-14(19-2)16(18)15(13)17/h3,11-16H,1,4-10H2,2H3
InChIKeySIZVWRNDHLTIIL-UHFFFAOYSA-N
MW272.38 g/mol
LogP4.47
Rot. Bonds4

About 2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane

2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane (PubChem CID 118191202) has the molecular formula C16H26F2O and a molecular weight of 272.38 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane
PubChem CID118191202
Molecular FormulaC16H26F2O
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane
SMILESC=CCC1CCC(C2CCC(OC)C(F)C2F)CC1
InChIInChI=1S/C16H26F2O/c1-3-4-11-5-7-12(8-6-11)13-9-10-14(19-2)16(18)15(13)17/h3,11-16H,1,4-10H2,2H3
InChIKeySIZVWRNDHLTIIL-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane?
The IUPAC name of 2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane (CID 118191202) is 2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane.
What is the SMILES notation for 2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane?
The canonical SMILES for 2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane is C=CCC1CCC(C2CCC(OC)C(F)C2F)CC1.
What is the InChIKey of 2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane?
The InChIKey is SIZVWRNDHLTIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O/c1-3-4-11-5-7-12(8-6-11)13-9-10-14(19-2)16(18)15(13)17/h3,11-16H,1,4-10H2,2H3.
What are the key properties of 2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane?
2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane has a molecular weight of 272.38 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexane is sourced from PubChem (CID 118191202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).