2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide

C11H12F3N3O3 — CID 115678872

IUPAC2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCN(CC(F)(F)F)C(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C11H12F3N3O3/c1-2-16(6-11(12,13)14)10(18)7-4-3-5-8(9(7)15)17(19)20/h3-5H,2,6,15H2,1H3
InChIKeyWAIALUUUGUBYHD-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.20
Rot. Bonds4

About 2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide

2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 115678872) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID115678872
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCN(CC(F)(F)F)C(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C11H12F3N3O3/c1-2-16(6-11(12,13)14)10(18)7-4-3-5-8(9(7)15)17(19)20/h3-5H,2,6,15H2,1H3
InChIKeyWAIALUUUGUBYHD-UHFFFAOYSA-N
XLogP2.20
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N,N-bis(2-hydroxyethyl)-3-nitrobenzamide
CID 112551984
2-amino-N,N-dimethyl-3-nitrobenzamide
CID 58736106
2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide
CID 112580586
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107485996
2-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103191098
2-amino-N-ethyl-3-nitro-N-pyridin-4-ylbenzamide
CID 103733862
2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 115678617
2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103732898
N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78865711
2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide
CID 112696662
2-amino-N,N-diethyl-3,5-dinitrobenzamide
CID 2832206
2-[methyl(2,2,2-trifluoroethyl)amino]-3-nitrobenzoic acid
CID 112576857

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide (CID 115678872) is 2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide is CCN(CC(F)(F)F)C(=O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is WAIALUUUGUBYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-2-16(6-11(12,13)14)10(18)7-4-3-5-8(9(7)15)17(19)20/h3-5H,2,6,15H2,1H3.
What are the key properties of 2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 291.23 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 115678872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).