1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene

C27H41F3O — CID 67878432

IUPAC1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene
SMILESCCCCC1(CCCCC2(c3ccc(OC(F)(F)F)cc3)CCCCC2)CCCCC1
InChIInChI=1S/C27H41F3O/c1-2-3-16-25(17-6-4-7-18-25)19-10-11-22-26(20-8-5-9-21-26)23-12-14-24(15-13-23)31-27(28,29)30/h12-15H,2-11,16-22H2,1H3
InChIKeyAKLSHWWMKZZJQV-UHFFFAOYSA-N
MW438.62 g/mol
LogP9.49
Rot. Bonds10

About 1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene

1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene (PubChem CID 67878432) has the molecular formula C27H41F3O and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene
PubChem CID67878432
Molecular FormulaC27H41F3O
Molecular Weight438.62 g/mol
Exact Mass438.31
IUPAC Name1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene
SMILESCCCCC1(CCCCC2(c3ccc(OC(F)(F)F)cc3)CCCCC2)CCCCC1
InChIInChI=1S/C27H41F3O/c1-2-3-16-25(17-6-4-7-18-25)19-10-11-22-26(20-8-5-9-21-26)23-12-14-24(15-13-23)31-27(28,29)30/h12-15H,2-11,16-22H2,1H3
InChIKeyAKLSHWWMKZZJQV-UHFFFAOYSA-N
XLogP9.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene
CID 173363076
1-(1-hexylcyclohexyl)-4-pentoxybenzene
CID 70489126
1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
CID 57011254
[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
CID 57237919
1,1-dipentylcyclononane
CID 169026027
[4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate
CID 57221787
(1-butylcyclobutyl)benzene
CID 57200184
2,2,3,3,5,5,6,6,7,7,8,8-dodecamethyl-1-pentyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3,5,6,7,8-hexasilabicyclo[2.2.2]octane
CID 102020727
1-butyl-1-(1-butylcyclohexyl)cyclohexane
CID 173069670
4-[2-(dimethylamino)ethyl]-4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 69305895
6-[2-[4-(1-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethoxy)naphthalene
CID 87602913
4-ethoxy-2-fluoro-1-[2-(1-pentylcyclohexyl)ethyl]benzene
CID 57136111

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene (CID 67878432) is 1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene is CCCCC1(CCCCC2(c3ccc(OC(F)(F)F)cc3)CCCCC2)CCCCC1.
What is the InChIKey of 1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene?
The InChIKey is AKLSHWWMKZZJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F3O/c1-2-3-16-25(17-6-4-7-18-25)19-10-11-22-26(20-8-5-9-21-26)23-12-14-24(15-13-23)31-27(28,29)30/h12-15H,2-11,16-22H2,1H3.
What are the key properties of 1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene?
1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene has a molecular weight of 438.62 g/mol, XLogP of 9.49, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 67878432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).