2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene

C28H33F3 — CID 139948908

IUPAC2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCC1CCC(CCC2=CCc3c(cc(F)c(-c4ccc(F)cc4)c3F)C2)CC1
InChIInChI=1S/C28H33F3/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-16-25-23(17-21)18-26(30)27(28(25)31)22-12-14-24(29)15-13-22/h11-15,18-20H,2-10,16-17H2,1H3
InChIKeyKDRNUDNMXSRMGY-UHFFFAOYSA-N
MW426.57 g/mol
LogP8.57
Rot. Bonds7

About 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene

2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene (PubChem CID 139948908) has the molecular formula C28H33F3 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
PubChem CID139948908
Molecular FormulaC28H33F3
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC Name2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
SMILESCCCCC1CCC(CCC2=CCc3c(cc(F)c(-c4ccc(F)cc4)c3F)C2)CC1
InChIInChI=1S/C28H33F3/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-16-25-23(17-21)18-26(30)27(28(25)31)22-12-14-24(29)15-13-22/h11-15,18-20H,2-10,16-17H2,1H3
InChIKeyKDRNUDNMXSRMGY-UHFFFAOYSA-N
XLogP8.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948696
2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948913
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948948
6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952031
5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948743
5-fluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139961058
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
CID 139949009
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
2-[2-(4-butylcyclohexyl)ethyl]-7-fluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139961768
2-[2-(4-ethylcyclohexyl)ethyl]-5-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139960803
2-(4-butyl-2,6-difluorophenyl)-5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139948831

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene?
The IUPAC name of 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene (CID 139948908) is 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene.
What is the SMILES notation for 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene?
The canonical SMILES for 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene is CCCCC1CCC(CCC2=CCc3c(cc(F)c(-c4ccc(F)cc4)c3F)C2)CC1.
What is the InChIKey of 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene?
The InChIKey is KDRNUDNMXSRMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3/c1-2-3-4-19-5-7-20(8-6-19)9-10-21-11-16-25-23(17-21)18-26(30)27(28(25)31)22-12-14-24(29)15-13-22/h11-15,18-20H,2-10,16-17H2,1H3.
What are the key properties of 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene?
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene has a molecular weight of 426.57 g/mol, XLogP of 8.57, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene is sourced from PubChem (CID 139948908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).