3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide

C12H12F3NO3 — CID 19783022

IUPAC3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide
SMILESCC(NC(=O)C(=O)C(F)(F)F)C(O)c1ccccc1
InChIInChI=1S/C12H12F3NO3/c1-7(9(17)8-5-3-2-4-6-8)16-11(19)10(18)12(13,14)15/h2-7,9,17H,1H3,(H,16,19)
InChIKeyCEHFIKXAEYRGLE-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.36
Rot. Bonds4

About 3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide

3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide (PubChem CID 19783022) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide
PubChem CID19783022
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide
SMILESCC(NC(=O)C(=O)C(F)(F)F)C(O)c1ccccc1
InChIInChI=1S/C12H12F3NO3/c1-7(9(17)8-5-3-2-4-6-8)16-11(19)10(18)12(13,14)15/h2-7,9,17H,1H3,(H,16,19)
InChIKeyCEHFIKXAEYRGLE-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 15210216
N-[(1R,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 135065542
2,2-dimethylpropanoic acid;2-(methylamino)-1-phenylpropan-1-ol
CID 174574615
4-benzoyl-N-(1-hydroxy-1-phenylpropan-2-yl)benzamide
CID 154861680
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 165362024
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(1S,2R)-2-(methylamino)-1-phenylpropan-1-ol
CID 68629848
N-(1-hydroxy-1-phenylpropan-2-yl)-2-iodobenzamide
CID 54110010
N-(1-hydroxy-1-phenylpropan-2-yl)thiophene-2-carboxamide
CID 4122342
acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide
CID 165079516
methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11323754
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-phenoxyacetamide
CID 10891430
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;sulfane
CID 162055565

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide?
The IUPAC name of 3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide (CID 19783022) is 3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide is CC(NC(=O)C(=O)C(F)(F)F)C(O)c1ccccc1.
What is the InChIKey of 3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide?
The InChIKey is CEHFIKXAEYRGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-7(9(17)8-5-3-2-4-6-8)16-11(19)10(18)12(13,14)15/h2-7,9,17H,1H3,(H,16,19).
What are the key properties of 3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide?
3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide has a molecular weight of 275.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide is sourced from PubChem (CID 19783022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).