N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide

C13H14F2N2O3 — CID 107121820

IUPACN-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
SMILESCC(C1CC1)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H14F2N2O3/c1-7(8-3-4-8)16(2)13(18)10-5-9(14)6-11(12(10)15)17(19)20/h5-8H,3-4H2,1-2H3
InChIKeyJYBPCUACSWQVLK-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.74
Rot. Bonds4

About N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide

N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide (PubChem CID 107121820) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
PubChem CID107121820
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC NameN-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
SMILESCC(C1CC1)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H14F2N2O3/c1-7(8-3-4-8)16(2)13(18)10-5-9(14)6-11(12(10)15)17(19)20/h5-8H,3-4H2,1-2H3
InChIKeyJYBPCUACSWQVLK-UHFFFAOYSA-N
XLogP2.74
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.74
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 N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-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

N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121896
3-amino-N-(1-cyclopropylethyl)-2,5-difluoro-N-methylbenzamide
CID 107120546
2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 107121826
N-(1-cyclopropylethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680223
2,5-difluoro-N-methyl-3-nitro-N-piperidin-4-ylbenzamide
CID 107122608
2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 107122710
2-amino-N-(1-cyclopropylethyl)-6-fluoro-N-methyl-3-nitrobenzamide
CID 107122979
N-(1-cyclopropylethyl)-N-methyl-2-(methylamino)-3-nitrobenzamide
CID 115936543
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-chloro-N-(1-cyclopropylethyl)-5-fluoro-N-methylpyridine-3-carboxamide
CID 103891975
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide (CID 107121820) is N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide is CC(C1CC1)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
The InChIKey is JYBPCUACSWQVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-7(8-3-4-8)16(2)13(18)10-5-9(14)6-11(12(10)15)17(19)20/h5-8H,3-4H2,1-2H3.
What are the key properties of N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide has a molecular weight of 284.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 107121820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).