1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene

C24H29F3O — CID 19702461

IUPAC1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCC(C)CCC1CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H29F3O/c1-17(2)3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-15-23(16-14-22)28-24(25,26)27/h9-19H,3-8H2,1-2H3
InChIKeyHCCFZIGBCFETID-UHFFFAOYSA-N
MW390.49 g/mol
LogP7.96
Rot. Bonds6

About 1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene

1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 19702461) has the molecular formula C24H29F3O and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID19702461
Molecular FormulaC24H29F3O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCC(C)CCC1CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C24H29F3O/c1-17(2)3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-15-23(16-14-22)28-24(25,26)27/h9-19H,3-8H2,1-2H3
InChIKeyHCCFZIGBCFETID-UHFFFAOYSA-N
XLogP7.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethoxy-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
CID 20539326
[4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate
CID 20539097
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
1-[4-(3-methylidenepentyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 22131651
1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19702564
(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809535
2-fluoro-4-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]-1-(trifluoromethoxy)benzene
CID 19702571
1-(4-ethylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864736
ethane;[4-(3-methylbutyl)cyclohexyl]benzene
CID 163392259
1-[4-(2,2-difluoropentyl)cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19746989
1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
CID 20539170
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene (CID 19702461) is 1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene is CC(C)CCC1CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is HCCFZIGBCFETID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O/c1-17(2)3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-15-23(16-14-22)28-24(25,26)27/h9-19H,3-8H2,1-2H3.
What are the key properties of 1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 390.49 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 19702461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).