6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene

C26H17F3 — CID 139847137

IUPAC6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C26H17F3/c1-2-17-3-7-19(8-4-17)21-11-10-20(25(28)16-21)9-5-18-6-13-23-22(15-18)12-14-24(27)26(23)29/h3-4,6-8,10-16H,2H2,1H3
InChIKeyGMWPZOJKGKNHME-UHFFFAOYSA-N
MW386.42 g/mol
LogP6.89
Rot. Bonds2

About 6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139847137) has the molecular formula C26H17F3 and a molecular weight of 386.42 g/mol. Its IUPAC name is 6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
PubChem CID139847137
Molecular FormulaC26H17F3
Molecular Weight386.42 g/mol
Exact Mass386.13
IUPAC Name6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
SMILESCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C26H17F3/c1-2-17-3-7-19(8-4-17)21-11-10-20(25(28)16-21)9-5-18-6-13-23-22(15-18)12-14-24(27)26(23)29/h3-4,6-8,10-16H,2H2,1H3
InChIKeyGMWPZOJKGKNHME-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 56.89
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

6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
6-[2-[4-(2,6-difluoro-4-propylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847057
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene
CID 139850630
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
6-[2-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139847315
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
CID 139846553
6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857142
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858832
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876912
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The IUPAC name of 6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene (CID 139847137) is 6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The canonical SMILES for 6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene is CCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)cc1.
What is the InChIKey of 6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
The InChIKey is GMWPZOJKGKNHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3/c1-2-17-3-7-19(8-4-17)21-11-10-20(25(28)16-21)9-5-18-6-13-23-22(15-18)12-14-24(27)26(23)29/h3-4,6-8,10-16H,2H2,1H3.
What are the key properties of 6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene?
6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 386.42 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139847137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).