2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide

C16H16FN3O3 — CID 5347228

IUPAC2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
SMILESO=C(NCCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1F
InChIInChI=1S/C16H16FN3O3/c17-15-5-2-1-4-14(15)16(21)19-11-3-10-18-12-6-8-13(9-7-12)20(22)23/h1-2,4-9,18H,3,10-11H2,(H,19,21)
InChIKeyPVERIQLAEBEQMX-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.97
Rot. Bonds7

About 2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide

2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide (PubChem CID 5347228) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
PubChem CID5347228
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
SMILESO=C(NCCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1F
InChIInChI=1S/C16H16FN3O3/c17-15-5-2-1-4-14(15)16(21)19-11-3-10-18-12-6-8-13(9-7-12)20(22)23/h1-2,4-9,18H,3,10-11H2,(H,19,21)
InChIKeyPVERIQLAEBEQMX-UHFFFAOYSA-N
XLogP2.97
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide 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-bromo-N-[3-(4-nitroanilino)propyl]benzamide
CID 2883203
2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446065
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
N-[3-(4-nitroanilino)propyl]thiophene-2-carboxamide
CID 3110729
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664
2-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzamide
CID 23733524
2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
CID 133271443
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373
2-fluoro-N-[2-[(6-nitroquinolin-2-yl)amino]ethyl]benzamide
CID 133271463
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide (CID 5347228) is 2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide is O=C(NCCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide?
The InChIKey is PVERIQLAEBEQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-15-5-2-1-4-14(15)16(21)19-11-3-10-18-12-6-8-13(9-7-12)20(22)23/h1-2,4-9,18H,3,10-11H2,(H,19,21).
What are the key properties of 2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide?
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide has a molecular weight of 317.32 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide is sourced from PubChem (CID 5347228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).