2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane

C21H36F2O — CID 54416095

IUPAC2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane
SMILESCC1CCC(CCC2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C21H36F2O/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/h15-20H,3-14H2,1-2H3
InChIKeyVXMUVDHFKDOEFK-UHFFFAOYSA-N
MW342.51 g/mol
LogP6.81
Rot. Bonds4

About 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane

2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane (PubChem CID 54416095) has the molecular formula C21H36F2O and a molecular weight of 342.51 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane
PubChem CID54416095
Molecular FormulaC21H36F2O
Molecular Weight342.51 g/mol
Exact Mass342.27
IUPAC Name2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane
SMILESCC1CCC(CCC2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C21H36F2O/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/h15-20H,3-14H2,1-2H3
InChIKeyVXMUVDHFKDOEFK-UHFFFAOYSA-N
XLogP6.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane?
The IUPAC name of 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane (CID 54416095) is 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane.
What is the SMILES notation for 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane?
The canonical SMILES for 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane is CC1CCC(CCC2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1.
What is the InChIKey of 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane?
The InChIKey is VXMUVDHFKDOEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2O/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/h15-20H,3-14H2,1-2H3.
What are the key properties of 2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane?
2,2-difluoro-3-methyl-6-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]oxane has a molecular weight of 342.51 g/mol, XLogP of 6.81, 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-methylcyclohexyl)ethyl]cyclohexyl]oxane is sourced from PubChem (CID 54416095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).