4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C13H14F3N3O3 — CID 170943873

IUPAC4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESCc1cc(/C=N/O)ccc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c1-8-4-9(5-19-22)2-3-10(8)12(21)17-6-11(20)18-7-13(14,15)16/h2-5,22H,6-7H2,1H3,(H,17,21)(H,18,20)/b19-5+
InChIKeyNRQWSJIRDVDQHN-PTXOJBNSSA-N
MW317.27 g/mol
LogP1.21
Rot. Bonds5

About 4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 170943873) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
PubChem CID170943873
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESCc1cc(/C=N/O)ccc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c1-8-4-9(5-19-22)2-3-10(8)12(21)17-6-11(20)18-7-13(14,15)16/h2-5,22H,6-7H2,1H3,(H,17,21)(H,18,20)/b19-5+
InChIKeyNRQWSJIRDVDQHN-PTXOJBNSSA-N
XLogP1.21
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 18105664
4-[(Z)-hydroxyiminomethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 87391037
2,4-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78785997
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 123769444
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 134217705
2,3-dimethyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]quinoxaline-6-carboxamide
CID 47066065
4-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 47102738
3,4-dimethoxy-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 51166529
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123843956
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 91379496
2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzamide
CID 89444634
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide
CID 134217732

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The IUPAC name of 4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 170943873) is 4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The canonical SMILES for 4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is Cc1cc(/C=N/O)ccc1C(=O)NCC(=O)NCC(F)(F)F.
What is the InChIKey of 4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The InChIKey is NRQWSJIRDVDQHN-PTXOJBNSSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-8-4-9(5-19-22)2-3-10(8)12(21)17-6-11(20)18-7-13(14,15)16/h2-5,22H,6-7H2,1H3,(H,17,21)(H,18,20)/b19-5+.
What are the key properties of 4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide has a molecular weight of 317.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is sourced from PubChem (CID 170943873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).