[1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium

C15H17F3NO2+ — CID 149201024

IUPAC[1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium
SMILESCC(C)(C)C(=O)c1ccc(C([NH3+])=CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO2/c1-14(2,3)13(21)10-6-4-9(5-7-10)11(19)8-12(20)15(16,17)18/h4-8H,19H2,1-3H3/p+1
InChIKeyQLHLMIHHBPZWRL-UHFFFAOYSA-O
MW300.30 g/mol
LogP2.63
Rot. Bonds3

About [1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium

[1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium (PubChem CID 149201024) has the molecular formula C15H17F3NO2+ and a molecular weight of 300.30 g/mol. Its IUPAC name is [1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium.

Molecular Properties

Compound Name[1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium
PubChem CID149201024
Molecular FormulaC15H17F3NO2+
Molecular Weight300.30 g/mol
Exact Mass300.12
IUPAC Name[1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium
SMILESCC(C)(C)C(=O)c1ccc(C([NH3+])=CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO2/c1-14(2,3)13(21)10-6-4-9(5-7-10)11(19)8-12(20)15(16,17)18/h4-8H,19H2,1-3H3/p+1
InChIKeyQLHLMIHHBPZWRL-UHFFFAOYSA-O
XLogP2.63
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Acetylbenzamide
CID 11159497
(Z)-3-Amino-4,4,4-trifluoro-1-phenyl-2-buten-1-one
CID 5376101
2-Propen-1-one, 3-amino-1,3-diphenyl-, (E)-
CID 5376383
4-(2,2-Dimethyl-1-oxopropyl)-benzamide
CID 10536234
N-((1S,5R)-2-Acetyl-6,6-dimethyl-bicyclo[3.1.0]hex-2-en-3-yl)-4-trifluoromethyl-benzamide
CID 11901242
3-Amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one
CID 71328270
4-[[4-(2,2-Dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10829962
4-(3,3,3-Trifluoroprop-1-en-2-yl)benzamide
CID 22727593
3-Amino-4,4,4-trifluoro-1-(4-methylphenyl)-2-buten-1-one
CID 874035
2-Buten-1-one, 3-amino-4,4,4-trifluoro-1-phenyl-
CID 611861
3-Amino-4,4-difluoro-1-phenyl-2-buten-1-one
CID 3994183
3-Amino-1-phenyl-4,4,5,5,6,-6,7,7-octafluorohept-2-en-1-one
CID 15306735

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium?
The IUPAC name of [1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium (CID 149201024) is [1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium.
What is the SMILES notation for [1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium?
The canonical SMILES for [1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium is CC(C)(C)C(=O)c1ccc(C([NH3+])=CC(=O)C(F)(F)F)cc1.
What is the InChIKey of [1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium?
The InChIKey is QLHLMIHHBPZWRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16F3NO2/c1-14(2,3)13(21)10-6-4-9(5-7-10)11(19)8-12(20)15(16,17)18/h4-8H,19H2,1-3H3/p+1.
What are the key properties of [1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium?
[1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium has a molecular weight of 300.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,2-dimethylpropanoyl)phenyl]-4,4,4-trifluoro-3-oxobut-1-enyl]azanium is sourced from PubChem (CID 149201024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).