2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene

C25H31F3O — CID 159707062

IUPAC2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene
SMILESCCCCCCC1CCC(c2cc(OC(F)(F)F)ccc2-c2ccccc2)CC1
InChIInChI=1S/C25H31F3O/c1-2-3-4-6-9-19-12-14-21(15-13-19)24-18-22(29-25(26,27)28)16-17-23(24)20-10-7-5-8-11-20/h5,7-8,10-11,16-19,21H,2-4,6,9,12-15H2,1H3
InChIKeyMYIQDGGUBNRRGB-UHFFFAOYSA-N
MW404.52 g/mol
LogP8.50
Rot. Bonds8

About 2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene

2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene (PubChem CID 159707062) has the molecular formula C25H31F3O and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene
PubChem CID159707062
Molecular FormulaC25H31F3O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene
SMILESCCCCCCC1CCC(c2cc(OC(F)(F)F)ccc2-c2ccccc2)CC1
InChIInChI=1S/C25H31F3O/c1-2-3-4-6-9-19-12-14-21(15-13-19)24-18-22(29-25(26,27)28)16-17-23(24)20-10-7-5-8-11-20/h5,7-8,10-11,16-19,21H,2-4,6,9,12-15H2,1H3
InChIKeyMYIQDGGUBNRRGB-UHFFFAOYSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 58.50
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

2-[4-(2-methylidenepentyl)cyclohexyl]-1-phenyl-4-(trifluoromethoxy)benzene
CID 54294379
4-[4-(methoxymethyl)cyclohexyl]-2-(4-pentylcyclohexyl)-1-phenylbenzene
CID 70262334
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383648
1-ethyl-4-[2-(4-pentylcyclohexyl)phenyl]benzene
CID 154421706
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene
CID 20808457
3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139951864
2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948914
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
1-(3-fluorophenyl)-4-(4-pentylcyclohexyl)-2-phenylbenzene
CID 18647585

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene (CID 159707062) is 2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene is CCCCCCC1CCC(c2cc(OC(F)(F)F)ccc2-c2ccccc2)CC1.
What is the InChIKey of 2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene?
The InChIKey is MYIQDGGUBNRRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O/c1-2-3-4-6-9-19-12-14-21(15-13-19)24-18-22(29-25(26,27)28)16-17-23(24)20-10-7-5-8-11-20/h5,7-8,10-11,16-19,21H,2-4,6,9,12-15H2,1H3.
What are the key properties of 2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene?
2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene has a molecular weight of 404.52 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 159707062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).