[2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene

C13H13F3 — CID 166944692

IUPAC[2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene
SMILESC=CC(Cc1ccccc1)C(=C)C(F)(F)F
InChIInChI=1S/C13H13F3/c1-3-12(10(2)13(14,15)16)9-11-7-5-4-6-8-11/h3-8,12H,1-2,9H2
InChIKeyOVJWJYKHEXDJJV-UHFFFAOYSA-N
MW226.24 g/mol
LogP4.15
Rot. Bonds4

About [2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene

[2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene (PubChem CID 166944692) has the molecular formula C13H13F3 and a molecular weight of 226.24 g/mol. Its IUPAC name is [2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene.

Molecular Properties

Compound Name[2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene
PubChem CID166944692
Molecular FormulaC13H13F3
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name[2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene
SMILESC=CC(Cc1ccccc1)C(=C)C(F)(F)F
InChIInChI=1S/C13H13F3/c1-3-12(10(2)13(14,15)16)9-11-7-5-4-6-8-11/h3-8,12H,1-2,9H2
InChIKeyOVJWJYKHEXDJJV-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-benzylbut-3-enoic acid;hydrochloride
CID 67865734
2-benzylbut-3-enoyl chloride
CID 11287032
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene
CID 132820969
(2S)-2-benzylbut-3-en-1-ol
CID 11084196
(2R)-1-phenylpent-4-en-2-ol
CID 11309688
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
CID 101389726
2-phenyl-3-(trifluoromethyl)but-3-en-1-ol
CID 101388260
3-ethenyl-1-phenylhexan-2-ol
CID 101129248
(3R)-3-benzylpent-4-enoic acid
CID 124641906
N-(1-phenylbut-3-en-2-yl)methanimine
CID 163597211
[(2R)-2-methylpent-4-enyl]benzene
CID 163762006

Frequently Asked Questions

What is the IUPAC name of [2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene?
The IUPAC name of [2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene (CID 166944692) is [2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene.
What is the SMILES notation for [2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene?
The canonical SMILES for [2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene is C=CC(Cc1ccccc1)C(=C)C(F)(F)F.
What is the InChIKey of [2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene?
The InChIKey is OVJWJYKHEXDJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3/c1-3-12(10(2)13(14,15)16)9-11-7-5-4-6-8-11/h3-8,12H,1-2,9H2.
What are the key properties of [2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene?
[2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene has a molecular weight of 226.24 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethenyl-3-(trifluoromethyl)but-3-enyl]benzene is sourced from PubChem (CID 166944692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).