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

C19H32F2O — CID 54479047

IUPAC2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane
SMILESCC1CCC(C2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C19H32F2O/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)18-12-5-14(2)19(20,21)22-18/h13-18H,3-12H2,1-2H3
InChIKeyXNRLSDXKUTVKPM-UHFFFAOYSA-N
MW314.46 g/mol
LogP6.03
Rot. Bonds2

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

2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane (PubChem CID 54479047) has the molecular formula C19H32F2O and a molecular weight of 314.46 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane
PubChem CID54479047
Molecular FormulaC19H32F2O
Molecular Weight314.46 g/mol
Exact Mass314.24
IUPAC Name2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane
SMILESCC1CCC(C2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1
InChIInChI=1S/C19H32F2O/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)18-12-5-14(2)19(20,21)22-18/h13-18H,3-12H2,1-2H3
InChIKeyXNRLSDXKUTVKPM-UHFFFAOYSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.46
LogP ≤ 56.03
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-(4-methylcyclohexyl)cyclohexyl]oxane?
The IUPAC name of 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane (CID 54479047) is 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane.
What is the SMILES notation for 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane?
The canonical SMILES for 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane is CC1CCC(C2CCC(C3CCC(C)C(F)(F)O3)CC2)CC1.
What is the InChIKey of 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane?
The InChIKey is XNRLSDXKUTVKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2O/c1-13-3-6-15(7-4-13)16-8-10-17(11-9-16)18-12-5-14(2)19(20,21)22-18/h13-18H,3-12H2,1-2H3.
What are the key properties of 2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane?
2,2-difluoro-3-methyl-6-[4-(4-methylcyclohexyl)cyclohexyl]oxane has a molecular weight of 314.46 g/mol, XLogP of 6.03, 2 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-methylcyclohexyl)cyclohexyl]oxane is sourced from PubChem (CID 54479047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).