2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide

C11H11F3N4O5 — CID 154362237

IUPAC2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
SMILESCNC(=O)C(C)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N4O5/c1-5(10(19)15-2)16-9-7(17(20)21)3-6(11(12,13)14)4-8(9)18(22)23/h3-5,16H,1-2H3,(H,15,19)
InChIKeyGACLWXXAVLOULN-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.07
Rot. Bonds5

About 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide

2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide (PubChem CID 154362237) has the molecular formula C11H11F3N4O5 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
PubChem CID154362237
Molecular FormulaC11H11F3N4O5
Molecular Weight336.23 g/mol
Exact Mass336.07
IUPAC Name2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
SMILESCNC(=O)C(C)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N4O5/c1-5(10(19)15-2)16-9-7(17(20)21)3-6(11(12,13)14)4-8(9)18(22)23/h3-5,16H,1-2H3,(H,15,19)
InChIKeyGACLWXXAVLOULN-UHFFFAOYSA-N
XLogP2.07
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide
CID 165340031
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 121271765
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 124559492
(2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide
CID 154294390
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol
CID 3334462
(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7610367
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide?
The IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide (CID 154362237) is 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide.
What is the SMILES notation for 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide?
The canonical SMILES for 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide is CNC(=O)C(C)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide?
The InChIKey is GACLWXXAVLOULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O5/c1-5(10(19)15-2)16-9-7(17(20)21)3-6(11(12,13)14)4-8(9)18(22)23/h3-5,16H,1-2H3,(H,15,19).
What are the key properties of 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide?
2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide has a molecular weight of 336.23 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide is sourced from PubChem (CID 154362237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).