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

C25H40F2O — CID 54252028

IUPAC2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane
SMILESCC1=CCC(C2CCC(C3CCC(C4CCC(C)C(F)(F)O4)CC3)CC2)CC1
InChIInChI=1S/C25H40F2O/c1-17-3-6-19(7-4-17)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-5-18(2)25(26,27)28-24/h3,18-24H,4-16H2,1-2H3
InChIKeyQXLGJAFHGYETOC-UHFFFAOYSA-N
MW394.59 g/mol
LogP7.75
Rot. Bonds3

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

2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane (PubChem CID 54252028) has the molecular formula C25H40F2O and a molecular weight of 394.59 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane
PubChem CID54252028
Molecular FormulaC25H40F2O
Molecular Weight394.59 g/mol
Exact Mass394.30
IUPAC Name2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane
SMILESCC1=CCC(C2CCC(C3CCC(C4CCC(C)C(F)(F)O4)CC3)CC2)CC1
InChIInChI=1S/C25H40F2O/c1-17-3-6-19(7-4-17)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-5-18(2)25(26,27)28-24/h3,18-24H,4-16H2,1-2H3
InChIKeyQXLGJAFHGYETOC-UHFFFAOYSA-N
XLogP7.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.59
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695231
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
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
1-(2,2-Difluoroethenyl)-4-(4-dodecoxycyclohexyl)cyclohexane
CID 19842702
1-Decoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842733
1-(2,2-Difluoroethenyl)-4-(4-pentoxycyclohexyl)cyclohexane
CID 19842753
1-(2,2-Difluoroethenyl)-4-(4-hexoxycyclohexyl)cyclohexane
CID 19842772

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane?
The IUPAC name of 2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane (CID 54252028) is 2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane.
What is the SMILES notation for 2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane?
The canonical SMILES for 2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane is CC1=CCC(C2CCC(C3CCC(C4CCC(C)C(F)(F)O4)CC3)CC2)CC1.
What is the InChIKey of 2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane?
The InChIKey is QXLGJAFHGYETOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F2O/c1-17-3-6-19(7-4-17)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-5-18(2)25(26,27)28-24/h3,18-24H,4-16H2,1-2H3.
What are the key properties of 2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane?
2,2-difluoro-3-methyl-6-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane has a molecular weight of 394.59 g/mol, XLogP of 7.75, 3 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-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]oxane is sourced from PubChem (CID 54252028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).