2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide

C13H16F2N2O3 — CID 107121826

IUPAC2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3/c1-4-5-8(2)16(3)13(18)10-6-9(14)7-11(12(10)15)17(19)20/h6-8H,4-5H2,1-3H3
InChIKeyLVPKTBCCDYGLQI-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.13
Rot. Bonds5

About 2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide

2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide (PubChem CID 107121826) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
PubChem CID107121826
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3/c1-4-5-8(2)16(3)13(18)10-6-9(14)7-11(12(10)15)17(19)20/h6-8H,4-5H2,1-3H3
InChIKeyLVPKTBCCDYGLQI-UHFFFAOYSA-N
XLogP3.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide 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

N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121896
N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121820
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086
N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121890
2,5-difluoro-N-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 107121843
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228
N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide
CID 113426444
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109
5-amino-2-fluoro-N,3-dimethyl-N-pentan-2-ylbenzamide
CID 103295951
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 119209558

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide?
The IUPAC name of 2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide (CID 107121826) is 2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide.
What is the SMILES notation for 2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide?
The canonical SMILES for 2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide is CCCC(C)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide?
The InChIKey is LVPKTBCCDYGLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-4-5-8(2)16(3)13(18)10-6-9(14)7-11(12(10)15)17(19)20/h6-8H,4-5H2,1-3H3.
What are the key properties of 2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide?
2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide has a molecular weight of 286.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide is sourced from PubChem (CID 107121826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).