2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene

C27H29F5O — CID 139960803

IUPAC2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
SMILESCCC1CCC(CCC2=CCc3c(ccc(-c4ccc(OC(F)(F)F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C27H29F5O/c1-2-17-3-5-18(6-4-17)7-8-19-9-12-22-20(15-19)10-13-23(26(22)29)21-11-14-25(24(28)16-21)33-27(30,31)32/h9-11,13-14,16-18H,2-8,12,15H2,1H3
InChIKeyKZAVJRJMLHYLSF-UHFFFAOYSA-N
MW464.52 g/mol
LogP8.55
Rot. Bonds6

About 2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene

2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene (PubChem CID 139960803) has the molecular formula C27H29F5O and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
PubChem CID139960803
Molecular FormulaC27H29F5O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
SMILESCCC1CCC(CCC2=CCc3c(ccc(-c4ccc(OC(F)(F)F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C27H29F5O/c1-2-17-3-5-18(6-4-17)7-8-19-9-12-22-20(15-19)10-13-23(26(22)29)21-11-14-25(24(28)16-21)33-27(30,31)32/h9-11,13-14,16-18H,2-8,12,15H2,1H3
InChIKeyKZAVJRJMLHYLSF-UHFFFAOYSA-N
XLogP8.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961058
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-propylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960658
5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene
CID 139960799
2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948942
5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948743
2-[4-(4-ethylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139960667
2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139961768
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948948
5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene
CID 139948737
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-propyl-1,2-dihydronaphthalene
CID 139960579
5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139960719
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948908

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene?
The IUPAC name of 2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene (CID 139960803) is 2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene.
What is the SMILES notation for 2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene?
The canonical SMILES for 2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene is CCC1CCC(CCC2=CCc3c(ccc(-c4ccc(OC(F)(F)F)c(F)c4)c3F)C2)CC1.
What is the InChIKey of 2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene?
The InChIKey is KZAVJRJMLHYLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F5O/c1-2-17-3-5-18(6-4-17)7-8-19-9-12-22-20(15-19)10-13-23(26(22)29)21-11-14-25(24(28)16-21)33-27(30,31)32/h9-11,13-14,16-18H,2-8,12,15H2,1H3.
What are the key properties of 2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene?
2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene has a molecular weight of 464.52 g/mol, XLogP of 8.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene is sourced from PubChem (CID 139960803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).