2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one

C20H17F3O — CID 164681274

IUPAC2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
SMILESCCC(C)(C#Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C20H17F3O/c1-3-19(2,18(24)16-7-5-4-6-8-16)14-13-15-9-11-17(12-10-15)20(21,22)23/h4-12H,3H2,1-2H3
InChIKeyAYEVTZLXYNAGEL-UHFFFAOYSA-N
MW330.35 g/mol
LogP5.36
Rot. Bonds3

About 2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one

2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one (PubChem CID 164681274) has the molecular formula C20H17F3O and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one.

Molecular Properties

Compound Name2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
PubChem CID164681274
Molecular FormulaC20H17F3O
Molecular Weight330.35 g/mol
Exact Mass330.12
IUPAC Name2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
SMILESCCC(C)(C#Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C20H17F3O/c1-3-19(2,18(24)16-7-5-4-6-8-16)14-13-15-9-11-17(12-10-15)20(21,22)23/h4-12H,3H2,1-2H3
InChIKeyAYEVTZLXYNAGEL-UHFFFAOYSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.35
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one
CID 164681125
2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 166441475
2-ethyl-1-(2-fluorophenyl)-2-methyl-4-phenylbut-3-yn-1-one
CID 164681278
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
CID 101226784
phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 19939307
phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone
CID 56958797
CID 175394574
CID 175394574
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
2-benzoyl-2-fluorobutanoic acid
CID 57285727
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide
CID 97095399

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one?
The IUPAC name of 2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one (CID 164681274) is 2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one.
What is the SMILES notation for 2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one?
The canonical SMILES for 2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one is CCC(C)(C#Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one?
The InChIKey is AYEVTZLXYNAGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O/c1-3-19(2,18(24)16-7-5-4-6-8-16)14-13-15-9-11-17(12-10-15)20(21,22)23/h4-12H,3H2,1-2H3.
What are the key properties of 2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one?
2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one has a molecular weight of 330.35 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one is sourced from PubChem (CID 164681274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).