6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene

C22H15F3 — CID 139847029

IUPAC6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene
SMILESCC=CCc1ccc(C#Cc2ccc3c(F)c(F)c(F)cc3c2)cc1
InChIInChI=1S/C22H15F3/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-19-18(13-17)14-20(23)22(25)21(19)24/h2-3,5-8,11-14H,4H2,1H3
InChIKeyKHZSVIUFOWVVOE-UHFFFAOYSA-N
MW336.36 g/mol
LogP5.78
Rot. Bonds2

About 6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene

6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139847029) has the molecular formula C22H15F3 and a molecular weight of 336.36 g/mol. Its IUPAC name is 6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene
PubChem CID139847029
Molecular FormulaC22H15F3
Molecular Weight336.36 g/mol
Exact Mass336.11
IUPAC Name6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene
SMILESCC=CCc1ccc(C#Cc2ccc3c(F)c(F)c(F)cc3c2)cc1
InChIInChI=1S/C22H15F3/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-19-18(13-17)14-20(23)22(25)21(19)24/h2-3,5-8,11-14H,4H2,1H3
InChIKeyKHZSVIUFOWVVOE-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857279
1,2,3-trifluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139858932
5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
CID 139858925
6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857135
6-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139854318
1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139857984
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858728
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
1-fluoro-2-methyl-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876316
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857235

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene?
The IUPAC name of 6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene (CID 139847029) is 6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene.
What is the SMILES notation for 6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene?
The canonical SMILES for 6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene is CC=CCc1ccc(C#Cc2ccc3c(F)c(F)c(F)cc3c2)cc1.
What is the InChIKey of 6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene?
The InChIKey is KHZSVIUFOWVVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-19-18(13-17)14-20(23)22(25)21(19)24/h2-3,5-8,11-14H,4H2,1H3.
What are the key properties of 6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene?
6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 336.36 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-but-2-enylphenyl)ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139847029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).