2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide

C12H15F2N3O3 — CID 63735288

IUPAC2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C(F)F)C(=O)N(C)C
InChIInChI=1S/C12H15F2N3O3/c1-7(12(18)16(2)3)15-10-5-4-8(17(19)20)6-9(10)11(13)14/h4-7,11,15H,1-3H3
InChIKeyDIYVVLICELUSEC-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.42
Rot. Bonds5

About 2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide

2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide (PubChem CID 63735288) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
PubChem CID63735288
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C(F)F)C(=O)N(C)C
InChIInChI=1S/C12H15F2N3O3/c1-7(12(18)16(2)3)15-10-5-4-8(17(19)20)6-9(10)11(13)14/h4-7,11,15H,1-3H3
InChIKeyDIYVVLICELUSEC-UHFFFAOYSA-N
XLogP2.42
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-iodo-4-nitroanilino)-N,N-dimethylpropanamide
CID 66095124
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55230036
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine
CID 65190961
2-(2-amino-4-nitroanilino)-N-ethyl-N-methylpropanamide
CID 103106754
2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63736320
2-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388836
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
CID 61041847
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide (CID 63735288) is 2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide is CC(Nc1ccc([N+](=O)[O-])cc1C(F)F)C(=O)N(C)C.
What is the InChIKey of 2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide?
The InChIKey is DIYVVLICELUSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c1-7(12(18)16(2)3)15-10-5-4-8(17(19)20)6-9(10)11(13)14/h4-7,11,15H,1-3H3.
What are the key properties of 2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide?
2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide has a molecular weight of 287.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide is sourced from PubChem (CID 63735288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).