1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene

C27H35F3O — CID 19702564

IUPAC1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCC(C)CCCC1CCC(CCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H35F3O/c1-20(2)4-3-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)31-27(28,29)30/h12-22H,3-11H2,1-2H3
InChIKeySXVUBUBBNBWTEJ-UHFFFAOYSA-N
MW432.57 g/mol
LogP8.82
Rot. Bonds9

About 1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene

1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 19702564) has the molecular formula C27H35F3O and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID19702564
Molecular FormulaC27H35F3O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCC(C)CCCC1CCC(CCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H35F3O/c1-20(2)4-3-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)31-27(28,29)30/h12-22H,3-11H2,1-2H3
InChIKeySXVUBUBBNBWTEJ-UHFFFAOYSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(3-methylbutyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19702461
1-[2-[4-[4-(3-fluoropropyl)cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethoxy)benzene
CID 21459477
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene
CID 19702464
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 22080335
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
CID 22080212
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene
CID 154527598
CID 23367412
CID 23367412
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 83157081

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene (CID 19702564) is 1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene is CC(C)CCCC1CCC(CCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is SXVUBUBBNBWTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3O/c1-20(2)4-3-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)31-27(28,29)30/h12-22H,3-11H2,1-2H3.
What are the key properties of 1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 432.57 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 19702564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).