3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide

C12H16FN3O3 — CID 103823168

IUPAC3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-12(2,11(17)14-3)7-15-9-5-4-8(13)6-10(9)16(18)19/h4-6,15H,7H2,1-3H3,(H,14,17)
InChIKeyNCVHOIDXDPNSEF-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.92
Rot. Bonds5

About 3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide

3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide (PubChem CID 103823168) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide
PubChem CID103823168
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-12(2,11(17)14-3)7-15-9-5-4-8(13)6-10(9)16(18)19/h4-6,15H,7H2,1-3H3,(H,14,17)
InChIKeyNCVHOIDXDPNSEF-UHFFFAOYSA-N
XLogP1.92
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.92
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 3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide 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

4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide
CID 103823299
3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
CID 63679959
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
CID 133438503
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223
3-(4-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 64700001
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
(4-fluoro-2-nitrophenyl)urea
CID 69476086
2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 79792495
N,N-diethyl-2-(4-fluoro-2-nitroanilino)acetamide
CID 115593557
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide?
The IUPAC name of 3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide (CID 103823168) is 3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide?
The InChIKey is NCVHOIDXDPNSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-12(2,11(17)14-3)7-15-9-5-4-8(13)6-10(9)16(18)19/h4-6,15H,7H2,1-3H3,(H,14,17).
What are the key properties of 3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide?
3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide has a molecular weight of 269.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide is sourced from PubChem (CID 103823168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).