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

C21H33F5O — CID 20810935

IUPAC5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
SMILESCC1CCC(CC2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1
InChIInChI=1S/C21H33F5O/c1-13-2-4-14(5-3-13)10-15-6-8-16(9-7-15)21(25,26)27-17-11-18(22)20(24)19(23)12-17/h13-20H,2-12H2,1H3
InChIKeyWRSVRRXEZSRODL-UHFFFAOYSA-N
MW396.48 g/mol
LogP6.80
Rot. Bonds5

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

5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane (PubChem CID 20810935) has the molecular formula C21H33F5O and a molecular weight of 396.48 g/mol. Its IUPAC name is 5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane.

Molecular Properties

Compound Name5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
PubChem CID20810935
Molecular FormulaC21H33F5O
Molecular Weight396.48 g/mol
Exact Mass396.25
IUPAC Name5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
SMILESCC1CCC(CC2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1
InChIInChI=1S/C21H33F5O/c1-13-2-4-14(5-3-13)10-15-6-8-16(9-7-15)21(25,26)27-17-11-18(22)20(24)19(23)12-17/h13-20H,2-12H2,1H3
InChIKeyWRSVRRXEZSRODL-UHFFFAOYSA-N
XLogP6.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 56.80
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)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The IUPAC name of 5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane (CID 20810935) is 5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane.
What is the SMILES notation for 5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The canonical SMILES for 5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane is CC1CCC(CC2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1.
What is the InChIKey of 5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The InChIKey is WRSVRRXEZSRODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F5O/c1-13-2-4-14(5-3-13)10-15-6-8-16(9-7-15)21(25,26)27-17-11-18(22)20(24)19(23)12-17/h13-20H,2-12H2,1H3.
What are the key properties of 5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
5-[difluoro-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane has a molecular weight of 396.48 g/mol, XLogP of 6.80, 5 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)methyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane is sourced from PubChem (CID 20810935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).