N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide

C12H14F3N3O2 — CID 76953051

IUPACN-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide
SMILESCC(CNC(=O)c1cccc(C(F)(F)F)c1)C(N)=NO
InChIInChI=1S/C12H14F3N3O2/c1-7(10(16)18-20)6-17-11(19)8-3-2-4-9(5-8)12(13,14)15/h2-5,7,20H,6H2,1H3,(H2,16,18)(H,17,19)
InChIKeyKUGXDIVTWGIRRH-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.82
Rot. Bonds4

About N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide

N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide (PubChem CID 76953051) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide
PubChem CID76953051
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide
SMILESCC(CNC(=O)c1cccc(C(F)(F)F)c1)C(N)=NO
InChIInChI=1S/C12H14F3N3O2/c1-7(10(16)18-20)6-17-11(19)8-3-2-4-9(5-8)12(13,14)15/h2-5,7,20H,6H2,1H3,(H2,16,18)(H,17,19)
InChIKeyKUGXDIVTWGIRRH-UHFFFAOYSA-N
XLogP1.82
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.82
H-Bond Donors ≤ 53
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-(3-amino-3-hydroxyimino-2-methylpropyl)-3-iodobenzamide
CID 76952996
N-[(2R)-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 8912081
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3,5-dihydroxybenzamide
CID 107705617
N-[2-[(1-amino-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91393192
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
N-(2-aminoethyl)-3-(trifluoromethyl)benzamide;propan-1-amine
CID 142510750
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide
CID 76988296
N-(4-aminopentyl)-3-(trifluoromethyl)benzamide
CID 106122605
N-(2-bromo-3-ethylpentyl)-3-(trifluoromethyl)benzamide
CID 106288561
N-(3-amino-3-hydroxyimino-2-methylpropyl)-5-bromothiophene-3-carboxamide
CID 107965180
N-(4-bromo-2-ethylbutyl)-3-(trifluoromethyl)benzamide
CID 114317719
N-[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775990

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide (CID 76953051) is N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide is CC(CNC(=O)c1cccc(C(F)(F)F)c1)C(N)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide?
The InChIKey is KUGXDIVTWGIRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-7(10(16)18-20)6-17-11(19)8-3-2-4-9(5-8)12(13,14)15/h2-5,7,20H,6H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide?
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide has a molecular weight of 289.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 76953051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).