5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane

C20H31F5O — CID 20810934

IUPAC5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
SMILESCC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1
InChIInChI=1S/C20H31F5O/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24,25)26-16-10-17(21)19(23)18(22)11-16/h12-19H,2-11H2,1H3
InChIKeyGKSJCFSYUZCVPD-UHFFFAOYSA-N
MW382.46 g/mol
LogP6.41
Rot. Bonds4

About 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane

5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane (PubChem CID 20810934) has the molecular formula C20H31F5O and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane.

Molecular Properties

Compound Name5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
PubChem CID20810934
Molecular FormulaC20H31F5O
Molecular Weight382.46 g/mol
Exact Mass382.23
IUPAC Name5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
SMILESCC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1
InChIInChI=1S/C20H31F5O/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24,25)26-16-10-17(21)19(23)18(22)11-16/h12-19H,2-11H2,1H3
InChIKeyGKSJCFSYUZCVPD-UHFFFAOYSA-N
XLogP6.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The IUPAC name of 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane (CID 20810934) is 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane.
What is the SMILES notation for 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The canonical SMILES for 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane is CC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1.
What is the InChIKey of 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The InChIKey is GKSJCFSYUZCVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F5O/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)20(24,25)26-16-10-17(21)19(23)18(22)11-16/h12-19H,2-11H2,1H3.
What are the key properties of 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane has a molecular weight of 382.46 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane is sourced from PubChem (CID 20810934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).