N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide

C12H14F3N3O2 — CID 76928306

IUPACN-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide
SMILESCC(C(N)=NO)N(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3N3O2/c1-7(10(16)17-20)18(2)11(19)8-3-5-9(6-4-8)12(13,14)15/h3-7,20H,1-2H3,(H2,16,17)
InChIKeyKMDOMKDKJHUORF-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.91
Rot. Bonds3

About N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide

N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 76928306) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID76928306
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC NameN-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide
SMILESCC(C(N)=NO)N(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3N3O2/c1-7(10(16)17-20)18(2)11(19)8-3-5-9(6-4-8)12(13,14)15/h3-7,20H,1-2H3,(H2,16,17)
InChIKeyKMDOMKDKJHUORF-UHFFFAOYSA-N
XLogP1.91
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-1-hydroxyiminopropan-2-yl)-N,4-dimethylbenzamide
CID 76928136
N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 76928506
N-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 126799440
N-hydroxy-N-methyl-4-(trifluoromethyl)benzamide
CID 10420962
N'-hydroxy-2-[4-(trifluoromethyl)phenyl]propanimidamide
CID 122674174
N-(1-amino-1-hydroxyiminopropan-2-yl)-N,3-dimethylthiophene-2-carboxamide
CID 76928249
N-(1-amino-1-hydroxyiminopropan-2-yl)-2,6-dimethoxy-N-methylbenzamide
CID 76928224
N-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 103121422
N-(1-amino-1-hydroxyiminopropan-2-yl)-2,4-difluoro-N-methylbenzamide
CID 76928439
N-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-5-fluoro-N-methylpyridine-2-carboxamide
CID 104639471
N-(1-amino-1-hydroxyiminopropan-2-yl)-N,3-dimethylfuran-2-carboxamide
CID 76928329
N-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-N-methylquinoxaline-2-carboxamide
CID 107356576

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide (CID 76928306) is N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide is CC(C(N)=NO)N(C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is KMDOMKDKJHUORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-7(10(16)17-20)18(2)11(19)8-3-5-9(6-4-8)12(13,14)15/h3-7,20H,1-2H3,(H2,16,17).
What are the key properties of N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide?
N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 289.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 76928306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).