6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene

C30H37F3 — CID 139952031

IUPAC6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
SMILESCCCCCCC1CCC(CCC2=Cc3cc(F)c(-c4ccc(F)cc4)c(F)c3CC2)CC1
InChIInChI=1S/C30H37F3/c1-2-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-18-27-25(19-23)20-28(32)29(30(27)33)24-14-16-26(31)17-15-24/h14-17,19-22H,2-13,18H2,1H3
InChIKeyFNTZGJYEBKCMSL-UHFFFAOYSA-N
MW454.62 g/mol
LogP9.66
Rot. Bonds9

About 6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene

6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene (PubChem CID 139952031) has the molecular formula C30H37F3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene.

Molecular Properties

Compound Name6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
PubChem CID139952031
Molecular FormulaC30H37F3
Molecular Weight454.62 g/mol
Exact Mass454.28
IUPAC Name6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
SMILESCCCCCCC1CCC(CCC2=Cc3cc(F)c(-c4ccc(F)cc4)c(F)c3CC2)CC1
InChIInChI=1S/C30H37F3/c1-2-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-18-27-25(19-23)20-28(32)29(30(27)33)24-14-16-26(31)17-15-24/h14-17,19-22H,2-13,18H2,1H3
InChIKeyFNTZGJYEBKCMSL-UHFFFAOYSA-N
XLogP9.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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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
3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
CID 139952221
6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952159
6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene
CID 139952245
7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960552
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948908
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960524
3-(4-butylphenyl)-6,8-difluoro-7-(4-fluorophenyl)-1,2-dihydronaphthalene
CID 139951883
3-(4-ethylcyclohexyl)-6,8-difluoro-7-(4-fluorophenyl)-1,2-dihydronaphthalene
CID 139951874
3-[2-(4-butylcyclohexyl)ethyl]-7-(2,3-difluorophenyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960499
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene
CID 139952098
5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948696

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
The IUPAC name of 6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene (CID 139952031) is 6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene.
What is the SMILES notation for 6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
The canonical SMILES for 6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene is CCCCCCC1CCC(CCC2=Cc3cc(F)c(-c4ccc(F)cc4)c(F)c3CC2)CC1.
What is the InChIKey of 6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
The InChIKey is FNTZGJYEBKCMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3/c1-2-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-18-27-25(19-23)20-28(32)29(30(27)33)24-14-16-26(31)17-15-24/h14-17,19-22H,2-13,18H2,1H3.
What are the key properties of 6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene has a molecular weight of 454.62 g/mol, XLogP of 9.66, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene is sourced from PubChem (CID 139952031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).