5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene

C30H35F5 — CID 139948696

IUPAC5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCCCC1CCC(CCC2=CCc3c(cc(F)c(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C30H35F5/c1-2-3-4-5-6-19-7-9-20(10-8-19)11-12-21-13-14-24-22(15-21)16-25(31)28(29(24)34)23-17-26(32)30(35)27(33)18-23/h13,16-20H,2-12,14-15H2,1H3
InChIKeyUOCMOGJBGKQRFM-UHFFFAOYSA-N
MW490.60 g/mol
LogP9.63
Rot. Bonds9

About 5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene

5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene (PubChem CID 139948696) has the molecular formula C30H35F5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
PubChem CID139948696
Molecular FormulaC30H35F5
Molecular Weight490.60 g/mol
Exact Mass490.27
IUPAC Name5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCCCC1CCC(CCC2=CCc3c(cc(F)c(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C30H35F5/c1-2-3-4-5-6-19-7-9-20(10-8-19)11-12-21-13-14-24-22(15-21)16-25(31)28(29(24)34)23-17-26(32)30(35)27(33)18-23/h13,16-20H,2-12,14-15H2,1H3
InChIKeyUOCMOGJBGKQRFM-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948948
2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948913
5-fluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961058
5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene
CID 139948737
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene
CID 139948944
5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948743
6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952031
5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139960719
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948920
2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139961768

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The IUPAC name of 5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene (CID 139948696) is 5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene.
What is the SMILES notation for 5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The canonical SMILES for 5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene is CCCCCCC1CCC(CCC2=CCc3c(cc(F)c(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1.
What is the InChIKey of 5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
The InChIKey is UOCMOGJBGKQRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F5/c1-2-3-4-5-6-19-7-9-20(10-8-19)11-12-21-13-14-24-22(15-21)16-25(31)28(29(24)34)23-17-26(32)30(35)27(33)18-23/h13,16-20H,2-12,14-15H2,1H3.
What are the key properties of 5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene?
5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene has a molecular weight of 490.60 g/mol, XLogP of 9.63, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene is sourced from PubChem (CID 139948696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).