1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene

C27H32F6O — CID 22373761

IUPAC1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene
SMILESCCC(C)CCC1CCC(c2ccc(CCc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H32F6O/c1-3-17(2)4-5-18-6-9-20(10-7-18)22-13-12-21(23(28)16-22)11-8-19-14-24(29)26(25(30)15-19)34-27(31,32)33/h12-18,20H,3-11H2,1-2H3
InChIKeyJTYJHIQIRJYLBL-UHFFFAOYSA-N
MW486.54 g/mol
LogP8.89
Rot. Bonds9

About 1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene

1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene (PubChem CID 22373761) has the molecular formula C27H32F6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene
PubChem CID22373761
Molecular FormulaC27H32F6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene
SMILESCCC(C)CCC1CCC(c2ccc(CCc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H32F6O/c1-3-17(2)4-5-18-6-9-20(10-7-18)22-13-12-21(23(28)16-22)11-8-19-14-24(29)26(25(30)15-19)34-27(31,32)33/h12-18,20H,3-11H2,1-2H3
InChIKeyJTYJHIQIRJYLBL-UHFFFAOYSA-N
XLogP8.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-(4-propylcyclohexyl)benzene
CID 19366440
4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 54522843
2-fluoro-4-[2-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-1-(trifluoromethyl)benzene
CID 22373784
2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene
CID 19702571
4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 144971677
2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-propylcyclohexyl)benzene
CID 22080309
1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 22373797
2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54379850
1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 19702520
2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 139748673
2-[2-(4-butyl-2-fluorophenyl)ethyl]-6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7,8-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139852777
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene
CID 22437512

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene (CID 22373761) is 1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene is CCC(C)CCC1CCC(c2ccc(CCc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene?
The InChIKey is JTYJHIQIRJYLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6O/c1-3-17(2)4-5-18-6-9-20(10-7-18)22-13-12-21(23(28)16-22)11-8-19-14-24(29)26(25(30)15-19)34-27(31,32)33/h12-18,20H,3-11H2,1-2H3.
What are the key properties of 1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene?
1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene has a molecular weight of 486.54 g/mol, XLogP of 8.89, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 22373761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).