4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene

C28H40F4O — CID 22446775

IUPAC4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
SMILESCCC(CC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1)C1CCCC1
InChIInChI=1S/C28H40F4O/c1-2-20(21-5-3-4-6-21)17-19-7-9-22(10-8-19)23-11-13-24(14-12-23)25-15-16-27(26(29)18-25)33-28(30,31)32/h15-16,18-24H,2-14,17H2,1H3
InChIKeyKECJNUNQGPWIBH-UHFFFAOYSA-N
MW468.62 g/mol
LogP9.41
Rot. Bonds7

About 4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene

4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene (PubChem CID 22446775) has the molecular formula C28H40F4O and a molecular weight of 468.62 g/mol. Its IUPAC name is 4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
PubChem CID22446775
Molecular FormulaC28H40F4O
Molecular Weight468.62 g/mol
Exact Mass468.30
IUPAC Name4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
SMILESCCC(CC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1)C1CCCC1
InChIInChI=1S/C28H40F4O/c1-2-20(21-5-3-4-6-21)17-19-7-9-22(10-8-19)23-11-13-24(14-12-23)25-15-16-27(26(29)18-25)33-28(30,31)32/h15-16,18-24H,2-14,17H2,1H3
InChIKeyKECJNUNQGPWIBH-UHFFFAOYSA-N
XLogP9.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene
CID 54105298
2-fluoro-4-(3-propylcyclopentyl)-1-(trifluoromethoxy)benzene
CID 58555462
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
2-fluoro-1-(1,1,2,2,3,3-hexafluoropropoxy)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 22080061
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045467
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837275
2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 59955037
2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene
CID 19702571
2-ethyl-6-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384069
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139629446
2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 19695594
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-(4-propylcyclohexyl)benzene
CID 19366440

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene (CID 22446775) is 4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene is CCC(CC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1)C1CCCC1.
What is the InChIKey of 4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The InChIKey is KECJNUNQGPWIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F4O/c1-2-20(21-5-3-4-6-21)17-19-7-9-22(10-8-19)23-11-13-24(14-12-23)25-15-16-27(26(29)18-25)33-28(30,31)32/h15-16,18-24H,2-14,17H2,1H3.
What are the key properties of 4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene?
4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene has a molecular weight of 468.62 g/mol, XLogP of 9.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-cyclopentylbutyl)cyclohexyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 22446775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).