6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene

C26H20F4 — CID 139853123

IUPAC6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCc1ccc(C2CCc3cc(C#Cc4ccc(F)c(F)c4)ccc3C2)c(F)c1F
InChIInChI=1S/C26H20F4/c1-2-18-10-11-22(26(30)25(18)29)21-9-8-19-13-16(5-7-20(19)15-21)3-4-17-6-12-23(27)24(28)14-17/h5-7,10-14,21H,2,8-9,15H2,1H3
InChIKeyFQCKDBGXYQCKBY-UHFFFAOYSA-N
MW408.44 g/mol
LogP6.48
Rot. Bonds2

About 6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene

6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853123) has the molecular formula C26H20F4 and a molecular weight of 408.44 g/mol. Its IUPAC name is 6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139853123
Molecular FormulaC26H20F4
Molecular Weight408.44 g/mol
Exact Mass408.15
IUPAC Name6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCc1ccc(C2CCc3cc(C#Cc4ccc(F)c(F)c4)ccc3C2)c(F)c1F
InChIInChI=1S/C26H20F4/c1-2-18-10-11-22(26(30)25(18)29)21-9-8-19-13-16(5-7-20(19)15-21)3-4-17-6-12-23(27)24(28)14-17/h5-7,10-14,21H,2,8-9,15H2,1H3
InChIKeyFQCKDBGXYQCKBY-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 56.48
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-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852453
6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853124
2-(4-butyl-2-fluorophenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853455
2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852995
6-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848301
2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853434
2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852782
2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853489
6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852206
6-(1-fluoro-6-propylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848462
2-(4-ethyl-2-fluorophenyl)-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139848552
2-(2,3-difluoro-4-propylphenyl)-5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853749

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene (CID 139853123) is 6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene is CCc1ccc(C2CCc3cc(C#Cc4ccc(F)c(F)c4)ccc3C2)c(F)c1F.
What is the InChIKey of 6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is FQCKDBGXYQCKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4/c1-2-18-10-11-22(26(30)25(18)29)21-9-8-19-13-16(5-7-20(19)15-21)3-4-17-6-12-23(27)24(28)14-17/h5-7,10-14,21H,2,8-9,15H2,1H3.
What are the key properties of 6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene?
6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 408.44 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-difluorophenyl)ethynyl]-2-(4-ethyl-2,3-difluorophenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).