2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene

C27H32F4O — CID 139852159

IUPAC2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCC(C2CCc3cc(-c4ccc(OC(F)(F)F)cc4)c(F)cc3C2)CC1
InChIInChI=1S/C27H32F4O/c1-2-3-4-18-5-7-19(8-6-18)21-9-10-22-16-25(26(28)17-23(22)15-21)20-11-13-24(14-12-20)32-27(29,30)31/h11-14,16-19,21H,2-10,15H2,1H3
InChIKeyDGMIWXFRYRBCCL-UHFFFAOYSA-N
MW448.54 g/mol
LogP8.49
Rot. Bonds6

About 2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene

2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852159) has the molecular formula C27H32F4O and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139852159
Molecular FormulaC27H32F4O
Molecular Weight448.54 g/mol
Exact Mass448.24
IUPAC Name2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCC(C2CCc3cc(-c4ccc(OC(F)(F)F)cc4)c(F)cc3C2)CC1
InChIInChI=1S/C27H32F4O/c1-2-3-4-18-5-7-19(8-6-18)21-9-10-22-16-25(26(28)17-23(22)15-21)20-11-13-24(14-12-20)32-27(29,30)31/h11-14,16-19,21H,2-10,15H2,1H3
InChIKeyDGMIWXFRYRBCCL-UHFFFAOYSA-N
XLogP8.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-ethenylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139853275
7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852083
7-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 58839845
7-fluoro-6-(4-fluorophenyl)-2-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139852837
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383648
4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139853417
5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
CID 20656925
2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852117
1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene
CID 22440352
1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19103772
2-(4-butylcyclohexyl)-6-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852148
7-fluoro-2-[2-(4-heptylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848617

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (CID 139852159) is 2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene is CCCCC1CCC(C2CCc3cc(-c4ccc(OC(F)(F)F)cc4)c(F)cc3C2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is DGMIWXFRYRBCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4O/c1-2-3-4-18-5-7-19(8-6-18)21-9-10-22-16-25(26(28)17-23(22)15-21)20-11-13-24(14-12-20)32-27(29,30)31/h11-14,16-19,21H,2-10,15H2,1H3.
What are the key properties of 2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?
2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 448.54 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).