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

C27H45F5O — CID 126515035

IUPAC5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
SMILESCCCC(C)CCCC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1
InChIInChI=1S/C27H45F5O/c1-3-5-18(2)6-4-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27(31,32)33-23-16-24(28)26(30)25(29)17-23/h18-26H,3-17H2,1-2H3
InChIKeyDIVBGXLLQMWGFJ-UHFFFAOYSA-N
MW480.65 g/mol
LogP8.99
Rot. Bonds10

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

5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane (PubChem CID 126515035) has the molecular formula C27H45F5O and a molecular weight of 480.65 g/mol. Its IUPAC name is 5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane.

Molecular Properties

Compound Name5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
PubChem CID126515035
Molecular FormulaC27H45F5O
Molecular Weight480.65 g/mol
Exact Mass480.34
IUPAC Name5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
SMILESCCCC(C)CCCC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1
InChIInChI=1S/C27H45F5O/c1-3-5-18(2)6-4-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27(31,32)33-23-16-24(28)26(30)25(29)17-23/h18-26H,3-17H2,1-2H3
InChIKeyDIVBGXLLQMWGFJ-UHFFFAOYSA-N
XLogP8.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane with MolForge

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Related Compounds

1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane
CID 88850023
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate
CID 161347958
1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane
CID 90137028
1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane
CID 145066022
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane
CID 142900014
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 59938742
2-[(3,5-difluoro-4-methylcyclohexyl)oxy-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 159212553
2-fluoro-1-(4-methylcyclohexyl)-4-(4-methylhexyl)cyclohexane
CID 142988239
2-(4-propylcyclohexyl)-6-(trifluoromethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22352805
1-[difluoro(methoxy)methyl]-4-pentylcyclohexane
CID 20705628
2-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-1,3-difluoro-5-(4-methylcyclohexyl)cyclohexane
CID 143266127
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The IUPAC name of 5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane (CID 126515035) is 5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane.
What is the SMILES notation for 5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The canonical SMILES for 5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane is CCCC(C)CCCC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)CC2)CC1.
What is the InChIKey of 5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The InChIKey is DIVBGXLLQMWGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45F5O/c1-3-5-18(2)6-4-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27(31,32)33-23-16-24(28)26(30)25(29)17-23/h18-26H,3-17H2,1-2H3.
What are the key properties of 5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane has a molecular weight of 480.65 g/mol, XLogP of 8.99, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane is sourced from PubChem (CID 126515035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).