N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide

C13H9F2N3O3 — CID 63214695

IUPACN-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide
SMILESNc1ccc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9F2N3O3/c14-10-5-9(12(18(20)21)6-11(10)15)13(19)17-8-3-1-7(16)2-4-8/h1-6H,16H2,(H,17,19)
InChIKeyKGSWPTCZTQALPS-UHFFFAOYSA-N
MW293.23 g/mol
LogP2.71
Rot. Bonds3

About N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide

N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide (PubChem CID 63214695) has the molecular formula C13H9F2N3O3 and a molecular weight of 293.23 g/mol. Its IUPAC name is N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide
PubChem CID63214695
Molecular FormulaC13H9F2N3O3
Molecular Weight293.23 g/mol
Exact Mass293.06
IUPAC NameN-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide
SMILESNc1ccc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9F2N3O3/c14-10-5-9(12(18(20)21)6-11(10)15)13(19)17-8-3-1-7(16)2-4-8/h1-6H,16H2,(H,17,19)
InChIKeyKGSWPTCZTQALPS-UHFFFAOYSA-N
XLogP2.71
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-N-(4-fluorophenyl)-4-nitrobenzamide
CID 115736092
5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide
CID 104781598
2,5-difluoro-N-(4-hydroxyphenyl)-4-nitrobenzamide
CID 115751900
5-amino-N-(3-chloro-4-fluorophenyl)-2-nitrobenzamide
CID 62154053
5-amino-N-(4-fluoro-3-methylphenyl)-2-nitrobenzamide
CID 62811596
5-amino-N-(4-iodophenyl)-2-nitrobenzamide
CID 62155605
2,5-difluoro-4-nitro-N-pyridin-4-ylbenzamide
CID 115736086
4-fluoro-5-hydrazinyl-2-nitro-N-pyridin-4-ylbenzamide
CID 62242174
4-amino-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 107794431
4-amino-2-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 107793705
5-chloro-N-(3,4-difluorophenyl)-2-nitrobenzamide
CID 3462912
N-(5-amino-1,3,4-thiadiazol-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 79515712

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide?
The IUPAC name of N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide (CID 63214695) is N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide.
What is the SMILES notation for N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide?
The canonical SMILES for N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide is Nc1ccc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide?
The InChIKey is KGSWPTCZTQALPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O3/c14-10-5-9(12(18(20)21)6-11(10)15)13(19)17-8-3-1-7(16)2-4-8/h1-6H,16H2,(H,17,19).
What are the key properties of N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide?
N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide has a molecular weight of 293.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-4,5-difluoro-2-nitrobenzamide is sourced from PubChem (CID 63214695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).