2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide

C12H14F3N3O3 — CID 4884124

IUPAC2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N3O3/c1-7(2)17-11(19)6-16-9-4-3-8(12(13,14)15)5-10(9)18(20)21/h3-5,7,16H,6H2,1-2H3,(H,17,19)
InChIKeyGFONZIAOROBTDF-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.55
Rot. Bonds5

About 2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide

2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide (PubChem CID 4884124) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide
PubChem CID4884124
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N3O3/c1-7(2)17-11(19)6-16-9-4-3-8(12(13,14)15)5-10(9)18(20)21/h3-5,7,16H,6H2,1-2H3,(H,17,19)
InChIKeyGFONZIAOROBTDF-UHFFFAOYSA-N
XLogP2.55
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
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-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide (CID 4884124) is 2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide is CC(C)NC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide?
The InChIKey is GFONZIAOROBTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-7(2)17-11(19)6-16-9-4-3-8(12(13,14)15)5-10(9)18(20)21/h3-5,7,16H,6H2,1-2H3,(H,17,19).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide?
2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide has a molecular weight of 305.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)anilino]-N-propan-2-ylacetamide is sourced from PubChem (CID 4884124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).