N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide

C15H13F2N3O3 — CID 67494921

IUPACN-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide
SMILESNc1ccc(CCNC(=O)c2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13F2N3O3/c16-11-3-2-10(8-12(11)17)15(21)19-6-5-9-1-4-13(18)14(7-9)20(22)23/h1-4,7-8H,5-6,18H2,(H,19,21)
InChIKeyUOOZUHBNLLVXRW-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.43
Rot. Bonds5

About N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide

N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide (PubChem CID 67494921) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide
PubChem CID67494921
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC NameN-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide
SMILESNc1ccc(CCNC(=O)c2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13F2N3O3/c16-11-3-2-10(8-12(11)17)15(21)19-6-5-9-1-4-13(18)14(7-9)20(22)23/h1-4,7-8H,5-6,18H2,(H,19,21)
InChIKeyUOOZUHBNLLVXRW-UHFFFAOYSA-N
XLogP2.43
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide 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-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide
CID 2750273
4-amino-3-fluoro-N-(2-pyridin-4-ylethyl)benzamide
CID 62680036
N-[2-(4-acetamidophenyl)ethyl]-3,4-difluorobenzamide
CID 56825610
4-amino-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103939713
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781571
4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 62186633
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940
N-[2-(3,4-difluorophenyl)ethyl]-4-(dimethylamino)benzamide
CID 110795396
N-[2-(4-aminophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63209632
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide?
The IUPAC name of N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide (CID 67494921) is N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide is Nc1ccc(CCNC(=O)c2ccc(F)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide?
The InChIKey is UOOZUHBNLLVXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c16-11-3-2-10(8-12(11)17)15(21)19-6-5-9-1-4-13(18)14(7-9)20(22)23/h1-4,7-8H,5-6,18H2,(H,19,21).
What are the key properties of N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide?
N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide has a molecular weight of 321.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide is sourced from PubChem (CID 67494921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).