2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane

C21H34F2O — CID 54524393

IUPAC2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane
SMILESCC1=CCC(CCC2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C21H34F2O/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22,23)24-20/h3,16-20H,4-14H2,1-2H3
InChIKeyYSCHEJDFETUVTL-UHFFFAOYSA-N
MW340.50 g/mol
LogP6.73
Rot. Bonds4

About 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane

2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane (PubChem CID 54524393) has the molecular formula C21H34F2O and a molecular weight of 340.50 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane
PubChem CID54524393
Molecular FormulaC21H34F2O
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane
SMILESCC1=CCC(CCC2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C21H34F2O/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22,23)24-20/h3,16-20H,4-14H2,1-2H3
InChIKeyYSCHEJDFETUVTL-UHFFFAOYSA-N
XLogP6.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695245
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene
CID 19695409
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
2-(2,2-Difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane
CID 20599454
2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane
CID 20599464
2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane?
The IUPAC name of 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane (CID 54524393) is 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane.
What is the SMILES notation for 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane?
The canonical SMILES for 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane is CC1=CCC(CCC2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1.
What is the InChIKey of 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane?
The InChIKey is YSCHEJDFETUVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2O/c1-15-3-6-17(7-4-15)8-9-18-10-12-19(13-11-18)20-14-5-16(2)21(22,23)24-20/h3,16-20H,4-14H2,1-2H3.
What are the key properties of 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane?
2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane has a molecular weight of 340.50 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]oxane is sourced from PubChem (CID 54524393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).