2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

C28H25F3 — CID 139852995

IUPAC2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1ccc(C2CCc3cc(C#Cc4cc(F)c(F)c(F)c4)ccc3C2)cc1
InChIInChI=1S/C28H25F3/c1-2-3-4-19-7-10-22(11-8-19)24-14-13-23-15-20(9-12-25(23)18-24)5-6-21-16-26(29)28(31)27(30)17-21/h7-12,15-17,24H,2-4,13-14,18H2,1H3
InChIKeyUGIHCQAHRLSZLU-UHFFFAOYSA-N
MW418.50 g/mol
LogP7.12
Rot. Bonds4

About 2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852995) has the molecular formula C28H25F3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139852995
Molecular FormulaC28H25F3
Molecular Weight418.50 g/mol
Exact Mass418.19
IUPAC Name2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1ccc(C2CCc3cc(C#Cc4cc(F)c(F)c(F)c4)ccc3C2)cc1
InChIInChI=1S/C28H25F3/c1-2-3-4-19-7-10-22(11-8-19)24-14-13-23-15-20(9-12-25(23)18-24)5-6-21-16-26(29)28(31)27(30)17-21/h7-12,15-17,24H,2-4,13-14,18H2,1H3
InChIKeyUGIHCQAHRLSZLU-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853434
6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852206
2-(4-butyl-2-fluorophenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853455
7,8-difluoro-2-(4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848195
2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852782
2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
CID 139883306
6-butyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849519
2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853489
2-(4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139849344
6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853124
2-(4-butyl-2-fluorophenyl)-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139848519
6-(4-fluorophenyl)-2-(4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853199

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139852995) is 2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCCc1ccc(C2CCc3cc(C#Cc4cc(F)c(F)c(F)c4)ccc3C2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is UGIHCQAHRLSZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3/c1-2-3-4-19-7-10-22(11-8-19)24-14-13-23-15-20(9-12-25(23)18-24)5-6-21-16-26(29)28(31)27(30)17-21/h7-12,15-17,24H,2-4,13-14,18H2,1H3.
What are the key properties of 2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 418.50 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).