3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide

C9H9F2N3O3 — CID 113333576

IUPAC3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NCC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H9F2N3O3/c10-7(11)4-13-9(15)5-2-1-3-6(12)8(5)14(16)17/h1-3,7H,4,12H2,(H,13,15)
InChIKeyGSCFKRLHRMNZKX-UHFFFAOYSA-N
MW245.18 g/mol
LogP1.17
Rot. Bonds4

About 3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide

3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide (PubChem CID 113333576) has the molecular formula C9H9F2N3O3 and a molecular weight of 245.18 g/mol. Its IUPAC name is 3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
PubChem CID113333576
Molecular FormulaC9H9F2N3O3
Molecular Weight245.18 g/mol
Exact Mass245.06
IUPAC Name3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NCC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H9F2N3O3/c10-7(11)4-13-9(15)5-2-1-3-6(12)8(5)14(16)17/h1-3,7H,4,12H2,(H,13,15)
InChIKeyGSCFKRLHRMNZKX-UHFFFAOYSA-N
XLogP1.17
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 51.17
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 3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide 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

3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide
CID 115549225
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
3-amino-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 115549077
3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide
CID 106050162
3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
CID 83023174
3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 115548618
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
CID 104829926
3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 115548201

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide (CID 113333576) is 3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide is Nc1cccc(C(=O)NCC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide?
The InChIKey is GSCFKRLHRMNZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O3/c10-7(11)4-13-9(15)5-2-1-3-6(12)8(5)14(16)17/h1-3,7H,4,12H2,(H,13,15).
What are the key properties of 3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide?
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide has a molecular weight of 245.18 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide is sourced from PubChem (CID 113333576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).