2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene

C28H23F5 — CID 139852453

IUPAC2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1ccc(C2CCc3c(ccc(C#Cc4ccc(F)c(F)c4)c3F)C2)c(F)c1F
InChIInChI=1S/C28H23F5/c1-2-3-4-18-10-12-23(28(33)27(18)32)21-11-13-22-20(16-21)9-8-19(26(22)31)7-5-17-6-14-24(29)25(30)15-17/h6,8-10,12,14-15,21H,2-4,11,13,16H2,1H3
InChIKeyBHFFJKKYRLXOMK-UHFFFAOYSA-N
MW454.48 g/mol
LogP7.40
Rot. Bonds4

About 2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene

2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852453) has the molecular formula C28H23F5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID139852453
Molecular FormulaC28H23F5
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1ccc(C2CCc3c(ccc(C#Cc4ccc(F)c(F)c4)c3F)C2)c(F)c1F
InChIInChI=1S/C28H23F5/c1-2-3-4-18-10-12-23(28(33)27(18)32)21-11-13-22-20(16-21)9-8-19(26(22)31)7-5-17-6-14-24(29)25(30)15-17/h6,8-10,12,14-15,21H,2-4,11,13,16H2,1H3
InChIKeyBHFFJKKYRLXOMK-UHFFFAOYSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853749
6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853123
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852567
2-(4-butyl-2,3-difluorophenyl)-5,7,8-trifluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852198
2-(4-butyl-2-fluorophenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853455
2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852782
6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840135
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852272
6-butyl-2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoronaphthalene
CID 139849606
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
6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853124

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene (CID 139852453) is 2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene is CCCCc1ccc(C2CCc3c(ccc(C#Cc4ccc(F)c(F)c4)c3F)C2)c(F)c1F.
What is the InChIKey of 2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is BHFFJKKYRLXOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5/c1-2-3-4-18-10-12-23(28(33)27(18)32)21-11-13-22-20(16-21)9-8-19(26(22)31)7-5-17-6-14-24(29)25(30)15-17/h6,8-10,12,14-15,21H,2-4,11,13,16H2,1H3.
What are the key properties of 2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene?
2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 454.48 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).