3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide

C11H12F3N3O4 — CID 106111799

IUPAC3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
SMILESCOC(CN)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O4/c1-21-9(5-15)10(18)16-7-3-2-6(11(12,13)14)4-8(7)17(19)20/h2-4,9H,5,15H2,1H3,(H,16,18)
InChIKeyXAOYZBRJRMOCKG-UHFFFAOYSA-N
MW307.23 g/mol
LogP1.53
Rot. Bonds5

About 3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide

3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 106111799) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID106111799
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
SMILESCOC(CN)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O4/c1-21-9(5-15)10(18)16-7-3-2-6(11(12,13)14)4-8(7)17(19)20/h2-4,9H,5,15H2,1H3,(H,16,18)
InChIKeyXAOYZBRJRMOCKG-UHFFFAOYSA-N
XLogP1.53
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide 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

3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide
CID 106112938
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 39116534
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011903
(2S)-N-(2,5-dimethoxyphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611553
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7610367
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide (CID 106111799) is 3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide is COC(CN)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is XAOYZBRJRMOCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c1-21-9(5-15)10(18)16-7-3-2-6(11(12,13)14)4-8(7)17(19)20/h2-4,9H,5,15H2,1H3,(H,16,18).
What are the key properties of 3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide?
3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 307.23 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 106111799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).