5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene

C28H30F6O — CID 139948737

IUPAC5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene
SMILESCCCCCC1CCC(C2=CCc3c(cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C28H30F6O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22-21(14-19)16-24(30)26(27(22)31)20-11-13-25(23(29)15-20)35-28(32,33)34/h10-11,13,15-18H,2-9,12,14H2,1H3
InChIKeyIYRHCVJDFXDDKO-UHFFFAOYSA-N
MW496.54 g/mol
LogP9.08
Rot. Bonds7

About 5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene

5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene (PubChem CID 139948737) has the molecular formula C28H30F6O and a molecular weight of 496.54 g/mol. Its IUPAC name is 5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene
PubChem CID139948737
Molecular FormulaC28H30F6O
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene
SMILESCCCCCC1CCC(C2=CCc3c(cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C28H30F6O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22-21(14-19)16-24(30)26(27(22)31)20-11-13-25(23(29)15-20)35-28(32,33)34/h10-11,13,15-18H,2-9,12,14H2,1H3
InChIKeyIYRHCVJDFXDDKO-UHFFFAOYSA-N
XLogP9.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139949001
5-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene;1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-pentylcyclohexyl)phenyl]benzene;1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-propylcyclohexyl)phenyl]benzene;5-[4-(4-ethylcyclohexyl)phenyl]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 161310838
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952091
5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948696
2-(4-ethylcyclohexyl)-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948906
2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948914
1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene
CID 154527366
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948908
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
CID 139949009
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384679
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139961611

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene?
The IUPAC name of 5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene (CID 139948737) is 5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene.
What is the SMILES notation for 5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene?
The canonical SMILES for 5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene is CCCCCC1CCC(C2=CCc3c(cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c3F)C2)CC1.
What is the InChIKey of 5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene?
The InChIKey is IYRHCVJDFXDDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22-21(14-19)16-24(30)26(27(22)31)20-11-13-25(23(29)15-20)35-28(32,33)34/h10-11,13,15-18H,2-9,12,14H2,1H3.
What are the key properties of 5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene?
5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene has a molecular weight of 496.54 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene is sourced from PubChem (CID 139948737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).