6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene

C22H12F6 — CID 139854188

IUPAC6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene
SMILESC=CCCc1c(F)cc(C#Cc2ccc3c(F)c(F)c(F)cc3c2)c(F)c1F
InChIInChI=1S/C22H12F6/c1-2-3-4-16-17(23)10-13(19(25)21(16)27)7-5-12-6-8-15-14(9-12)11-18(24)22(28)20(15)26/h2,6,8-11H,1,3-4H2
InChIKeyGFDKAXYZPPWSTB-UHFFFAOYSA-N
MW390.33 g/mol
LogP6.19
Rot. Bonds3

About 6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene

6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139854188) has the molecular formula C22H12F6 and a molecular weight of 390.33 g/mol. Its IUPAC name is 6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene
PubChem CID139854188
Molecular FormulaC22H12F6
Molecular Weight390.33 g/mol
Exact Mass390.08
IUPAC Name6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene
SMILESC=CCCc1c(F)cc(C#Cc2ccc3c(F)c(F)c(F)cc3c2)c(F)c1F
InChIInChI=1S/C22H12F6/c1-2-3-4-16-17(23)10-13(19(25)21(16)27)7-5-12-6-8-15-14(9-12)11-18(24)22(28)20(15)26/h2,6,8-11H,1,3-4H2
InChIKeyGFDKAXYZPPWSTB-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.33
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene 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

5-but-3-enyl-2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858771
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
6-[2-(4-but-3-enyl-2,3-difluorophenyl)ethynyl]-2,3-difluoronaphthalene
CID 139854280
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858896
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859616
6-[2-[4-(4-ethylcyclohexyl)-2,3,5-trifluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139854076
1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857279
(2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane
CID 139858581
2-fluoro-6-[2-(2,3,5-trifluoro-4-propylphenyl)ethynyl]naphthalene
CID 139854129
1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
CID 139846553
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859161

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene (CID 139854188) is 6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene is C=CCCc1c(F)cc(C#Cc2ccc3c(F)c(F)c(F)cc3c2)c(F)c1F.
What is the InChIKey of 6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene?
The InChIKey is GFDKAXYZPPWSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6/c1-2-3-4-16-17(23)10-13(19(25)21(16)27)7-5-12-6-8-15-14(9-12)11-18(24)22(28)20(15)26/h2,6,8-11H,1,3-4H2.
What are the key properties of 6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene?
6-[2-(4-but-3-enyl-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 390.33 g/mol, XLogP of 6.19, 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-2,3,5-trifluorophenyl)ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139854188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).