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

C20H14F6O — CID 166441475

IUPAC2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
SMILESCC(C#Cc1ccccc1)(CC(F)(F)F)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F6O/c1-18(13-19(21,22)23,12-11-14-5-3-2-4-6-14)17(27)15-7-9-16(10-8-15)20(24,25)26/h2-10H,13H2,1H3
InChIKeyZFEUBTVEBDLXHC-UHFFFAOYSA-N
MW384.32 g/mol
LogP5.90
Rot. Bonds3

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

2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one (PubChem CID 166441475) has the molecular formula C20H14F6O and a molecular weight of 384.32 g/mol. Its IUPAC name is 2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one.

Molecular Properties

Compound Name2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
PubChem CID166441475
Molecular FormulaC20H14F6O
Molecular Weight384.32 g/mol
Exact Mass384.09
IUPAC Name2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
SMILESCC(C#Cc1ccccc1)(CC(F)(F)F)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H14F6O/c1-18(13-19(21,22)23,12-11-14-5-3-2-4-6-14)17(27)15-7-9-16(10-8-15)20(24,25)26/h2-10H,13H2,1H3
InChIKeyZFEUBTVEBDLXHC-UHFFFAOYSA-N
XLogP5.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 55.90
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

2-ethyl-2-methyl-1-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 164681274
4-(4-bromophenyl)-2-ethyl-2-methyl-1-phenylbut-3-yn-1-one
CID 164681125
2-methyl-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 19878430
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
2-ethyl-1-(2-fluorophenyl)-2-methyl-4-phenylbut-3-yn-1-one
CID 164681278
N-(3-phenylprop-2-ynyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51332685
3-phenyl-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 156695258
2,2-dimethyl-N-[(2S)-1-oxo-2-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 132851020
CID 161391832
CID 161391832
N-(3-phenylprop-2-ynyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55510350
N-(2-phenylpropan-2-yl)-4-(trifluoromethyl)benzamide
CID 113091749
phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 19939307

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one?
The IUPAC name of 2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one (CID 166441475) is 2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one.
What is the SMILES notation for 2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one?
The canonical SMILES for 2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one is CC(C#Cc1ccccc1)(CC(F)(F)F)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one?
The InChIKey is ZFEUBTVEBDLXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6O/c1-18(13-19(21,22)23,12-11-14-5-3-2-4-6-14)17(27)15-7-9-16(10-8-15)20(24,25)26/h2-10H,13H2,1H3.
What are the key properties of 2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one?
2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one has a molecular weight of 384.32 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one is sourced from PubChem (CID 166441475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).