1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane

C21H36F2O — CID 20730839

IUPAC1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C21H36F2O/c1-15-3-7-17(8-4-15)18-9-11-19(12-10-18)21(22,23)24-20-13-5-16(2)6-14-20/h15-20H,3-14H2,1-2H3
InChIKeyWWROXLSOPGYGGT-UHFFFAOYSA-N
MW342.51 g/mol
LogP6.81
Rot. Bonds4

About 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane

1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 20730839) has the molecular formula C21H36F2O and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID20730839
Molecular FormulaC21H36F2O
Molecular Weight342.51 g/mol
Exact Mass342.27
IUPAC Name1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C21H36F2O/c1-15-3-7-17(8-4-15)18-9-11-19(12-10-18)21(22,23)24-20-13-5-16(2)6-14-20/h15-20H,3-14H2,1-2H3
InChIKeyWWROXLSOPGYGGT-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 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane (CID 20730839) is 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane is CC1CCC(OC(F)(F)C2CCC(C3CCC(C)CC3)CC2)CC1.
What is the InChIKey of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is WWROXLSOPGYGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2O/c1-15-3-7-17(8-4-15)18-9-11-19(12-10-18)21(22,23)24-20-13-5-16(2)6-14-20/h15-20H,3-14H2,1-2H3.
What are the key properties of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane?
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane 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 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 20730839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).