2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C23H17F3 — CID 138459100

IUPAC2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESC=CCCc1ccc(-c2ccc3cc(C#CC(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C23H17F3/c1-2-3-4-17-5-8-19(9-6-17)21-12-11-20-15-18(7-10-22(20)16-21)13-14-23(24,25)26/h2,5-12,15-16H,1,3-4H2
InChIKeyKJVWRTZWUZHAAZ-UHFFFAOYSA-N
MW350.38 g/mol
LogP6.54
Rot. Bonds4

About 2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene

2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138459100) has the molecular formula C23H17F3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

Compound Name2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene
PubChem CID138459100
Molecular FormulaC23H17F3
Molecular Weight350.38 g/mol
Exact Mass350.13
IUPAC Name2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESC=CCCc1ccc(-c2ccc3cc(C#CC(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C23H17F3/c1-2-3-4-17-5-8-19(9-6-17)21-12-11-20-15-18(7-10-22(20)16-21)13-14-23(24,25)26/h2,5-12,15-16H,1,3-4H2
InChIKeyKJVWRTZWUZHAAZ-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.38
LogP ≤ 56.54
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'}

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Related Compounds

2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857027
2-but-3-enyl-6-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
CID 68533355
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
CID 139850829
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858422
6-(4-but-3-enylphenyl)-1-fluoro-2-(trifluoromethyl)naphthalene
CID 139855517
6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139850659
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859195
6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858190
2-but-3-enyl-6-(4-pentylphenyl)naphthalene
CID 139860505
6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The IUPAC name of 2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138459100) is 2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene.
What is the SMILES notation for 2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The canonical SMILES for 2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene is C=CCCc1ccc(-c2ccc3cc(C#CC(F)(F)F)ccc3c2)cc1.
What is the InChIKey of 2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The InChIKey is KJVWRTZWUZHAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3/c1-2-3-4-17-5-8-19(9-6-17)21-12-11-20-15-18(7-10-22(20)16-21)13-14-23(24,25)26/h2,5-12,15-16H,1,3-4H2.
What are the key properties of 2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 350.38 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-enylphenyl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138459100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).