3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene

C29H31F7O — CID 139952221

IUPAC3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
SMILESCCCCC1CCC(CCC2=Cc3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3CC2)CC1
InChIInChI=1S/C29H31F7O/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-11-12-22-20(13-19)14-23(30)26(27(22)33)21-15-24(31)28(25(32)16-21)37-29(34,35)36/h13-18H,2-12H2,1H3
InChIKeyAEEJJTXRVYVXFO-UHFFFAOYSA-N
MW528.55 g/mol
LogP9.91
Rot. Bonds8

About 3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene

3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene (PubChem CID 139952221) has the molecular formula C29H31F7O and a molecular weight of 528.55 g/mol. Its IUPAC name is 3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
PubChem CID139952221
Molecular FormulaC29H31F7O
Molecular Weight528.55 g/mol
Exact Mass528.23
IUPAC Name3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
SMILESCCCCC1CCC(CCC2=Cc3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3CC2)CC1
InChIInChI=1S/C29H31F7O/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-11-12-22-20(13-19)14-23(30)26(27(22)33)21-15-24(31)28(25(32)16-21)37-29(34,35)36/h13-18H,2-12H2,1H3
InChIKeyAEEJJTXRVYVXFO-UHFFFAOYSA-N
XLogP9.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952091
6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952159
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960524
6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952031
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene
CID 139952098
3-[2-(4-butylcyclohexyl)ethyl]-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139961406
6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene
CID 139952245
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-propylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960658
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948948
6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139952155
3-[2-(4-butylcyclohexyl)ethyl]-7-(2,3-difluorophenyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960499

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene?
The IUPAC name of 3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene (CID 139952221) is 3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene.
What is the SMILES notation for 3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene?
The canonical SMILES for 3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene is CCCCC1CCC(CCC2=Cc3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3CC2)CC1.
What is the InChIKey of 3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene?
The InChIKey is AEEJJTXRVYVXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F7O/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-11-12-22-20(13-19)14-23(30)26(27(22)33)21-15-24(31)28(25(32)16-21)37-29(34,35)36/h13-18H,2-12H2,1H3.
What are the key properties of 3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene?
3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene has a molecular weight of 528.55 g/mol, XLogP of 9.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene is sourced from PubChem (CID 139952221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).