2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

C28H34F4O — CID 58839903

IUPAC2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCOCCCCC1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C28H34F4O/c1-2-33-14-4-3-5-18-6-8-19(9-7-18)20-10-12-23-21(15-20)11-13-24(27(23)31)22-16-25(29)28(32)26(30)17-22/h11,13,16-20H,2-10,12,14-15H2,1H3
InChIKeyRENIAAKJGNJARX-UHFFFAOYSA-N
MW462.57 g/mol
LogP8.03
Rot. Bonds8

About 2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 58839903) has the molecular formula C28H34F4O and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID58839903
Molecular FormulaC28H34F4O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCOCCCCC1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C28H34F4O/c1-2-33-14-4-3-5-18-6-8-19(9-7-18)20-10-12-23-21(15-20)11-13-24(27(23)31)22-16-25(29)28(32)26(30)17-22/h11,13,16-20H,2-10,12,14-15H2,1H3
InChIKeyRENIAAKJGNJARX-UHFFFAOYSA-N
XLogP8.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

2-(4-ethylcyclohexyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840084
2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852117
5-fluoro-6-(4-fluorophenyl)-2-(4-pentylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853005
6-(4-chlorophenyl)-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 58840200
5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 139866393
5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58839991
2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852102
5,6-difluoro-2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 122609107
5-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalene
CID 139865787
5-fluoro-2-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 139866001
2-[4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139866121
6-(3,4-difluorophenyl)-2-ethyl-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852568

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (CID 58839903) is 2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is CCOCCCCC1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1.
What is the InChIKey of 2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is RENIAAKJGNJARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4O/c1-2-33-14-4-3-5-18-6-8-19(9-7-18)20-10-12-23-21(15-20)11-13-24(27(23)31)22-16-25(29)28(32)26(30)17-22/h11,13,16-20H,2-10,12,14-15H2,1H3.
What are the key properties of 2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 462.57 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxybutyl)cyclohexyl]-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58839903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).