2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane

C26H40F6O — CID 89094542

IUPAC2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CCC(C3CCC(C4CCC(OC(F)(F)F)C(F)C4)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C26H40F6O/c1-15-2-4-16(5-3-15)17-6-9-20(22(27)12-17)18-7-10-21(23(28)13-18)19-8-11-25(24(29)14-19)33-26(30,31)32/h15-25H,2-14H2,1H3
InChIKeyOHQDFURSIYMQBE-UHFFFAOYSA-N
MW482.59 g/mol
LogP8.36
Rot. Bonds4

About 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane

2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 89094542) has the molecular formula C26H40F6O and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
PubChem CID89094542
Molecular FormulaC26H40F6O
Molecular Weight482.59 g/mol
Exact Mass482.30
IUPAC Name2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CCC(C3CCC(C4CCC(OC(F)(F)F)C(F)C4)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C26H40F6O/c1-15-2-4-16(5-3-15)17-6-9-20(22(27)12-17)18-7-10-21(23(28)13-18)19-8-11-25(24(29)14-19)33-26(30,31)32/h15-25H,2-14H2,1H3
InChIKeyOHQDFURSIYMQBE-UHFFFAOYSA-N
XLogP8.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane with MolForge

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Related Compounds

2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)cyclohexane;methane;molecular hydrogen;hydrate
CID 158904100
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(4R)-2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118191105
1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane
CID 118887189
1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-2-(2,2,3,3,3-pentafluoropropoxy)cyclohexane
CID 54450594
1-(4-cyclohexyl-3-fluorocyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143405112
[2,3-difluoro-6-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]phosphane
CID 142988213
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
1-ethoxy-2,3-difluoro-4-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 118592236
4-methyl-1,2-bis(trifluoromethoxy)cyclohexane
CID 20643370
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-propoxycyclohexane
CID 118592218
1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate
CID 158122685

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane (CID 89094542) is 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane is CC1CCC(C2CCC(C3CCC(C4CCC(OC(F)(F)F)C(F)C4)C(F)C3)C(F)C2)CC1.
What is the InChIKey of 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is OHQDFURSIYMQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F6O/c1-15-2-4-16(5-3-15)17-6-9-20(22(27)12-17)18-7-10-21(23(28)13-18)19-8-11-25(24(29)14-19)33-26(30,31)32/h15-25H,2-14H2,1H3.
What are the key properties of 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane?
2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 482.59 g/mol, XLogP of 8.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 89094542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).