3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one

C20H15F3O — CID 172557197

IUPAC3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(C(F)(F)F)ccc1C#Cc1ccccc1
InChIInChI=1S/C20H15F3O/c1-14(2)12-19(24)18-13-17(20(21,22)23)11-10-16(18)9-8-15-6-4-3-5-7-15/h3-7,10-11,13H,1,12H2,2H3
InChIKeyVQZRLJKLSYGFHI-UHFFFAOYSA-N
MW328.33 g/mol
LogP5.25
Rot. Bonds3

About 3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one

3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one (PubChem CID 172557197) has the molecular formula C20H15F3O and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one
PubChem CID172557197
Molecular FormulaC20H15F3O
Molecular Weight328.33 g/mol
Exact Mass328.11
IUPAC Name3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(C(F)(F)F)ccc1C#Cc1ccccc1
InChIInChI=1S/C20H15F3O/c1-14(2)12-19(24)18-13-17(20(21,22)23)11-10-16(18)9-8-15-6-4-3-5-7-15/h3-7,10-11,13H,1,12H2,2H3
InChIKeyVQZRLJKLSYGFHI-UHFFFAOYSA-N
XLogP5.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.33
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-[5-chloro-2-(2-phenylethynyl)phenyl]-3-methylbut-3-en-1-one
CID 172557182
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CID 57301024
N-(3-phenylprop-2-ynyl)-2-[4-(trifluoromethyl)phenyl]acetamide
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3-phenyl-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 156695258
N-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylprop-2-ynamide
CID 132601982
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
CID 101449414
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one?
The IUPAC name of 3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one (CID 172557197) is 3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one?
The canonical SMILES for 3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one is C=C(C)CC(=O)c1cc(C(F)(F)F)ccc1C#Cc1ccccc1.
What is the InChIKey of 3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one?
The InChIKey is VQZRLJKLSYGFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O/c1-14(2)12-19(24)18-13-17(20(21,22)23)11-10-16(18)9-8-15-6-4-3-5-7-15/h3-7,10-11,13H,1,12H2,2H3.
What are the key properties of 3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one?
3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one has a molecular weight of 328.33 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2-phenylethynyl)-5-(trifluoromethyl)phenyl]but-3-en-1-one is sourced from PubChem (CID 172557197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).