6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene

C22H15F3 — CID 139847113

IUPAC6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C22H15F3/c1-2-3-4-15-5-8-17(21(24)14-15)9-6-16-7-11-19-18(13-16)10-12-20(23)22(19)25/h2,5,7-8,10-14H,1,3-4H2
InChIKeyTXQPIFIZXREPEW-UHFFFAOYSA-N
MW336.36 g/mol
LogP5.78
Rot. Bonds3

About 6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene

6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene (PubChem CID 139847113) has the molecular formula C22H15F3 and a molecular weight of 336.36 g/mol. Its IUPAC name is 6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
PubChem CID139847113
Molecular FormulaC22H15F3
Molecular Weight336.36 g/mol
Exact Mass336.11
IUPAC Name6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
SMILESC=CCCc1ccc(C#Cc2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C22H15F3/c1-2-3-4-15-5-8-17(21(24)14-15)9-6-16-7-11-19-18(13-16)10-12-20(23)22(19)25/h2,5,7-8,10-14H,1,3-4H2
InChIKeyTXQPIFIZXREPEW-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.36
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858190
2-[2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859511
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859195
4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139850973
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139850659
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847137
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene?
The IUPAC name of 6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene (CID 139847113) is 6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene?
The canonical SMILES for 6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene is C=CCCc1ccc(C#Cc2ccc3c(F)c(F)ccc3c2)c(F)c1.
What is the InChIKey of 6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene?
The InChIKey is TXQPIFIZXREPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3/c1-2-3-4-15-5-8-17(21(24)14-15)9-6-16-7-11-19-18(13-16)10-12-20(23)22(19)25/h2,5,7-8,10-14H,1,3-4H2.
What are the key properties of 6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene?
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene has a molecular weight of 336.36 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139847113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).