2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide

C13H16F2N2O3 — CID 104699252

IUPAC2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(F)c([N+](=O)[O-])cc1F)C(C)C
InChIInChI=1S/C13H16F2N2O3/c1-4-5-16(8(2)3)13(18)9-6-11(15)12(17(19)20)7-10(9)14/h6-8H,4-5H2,1-3H3
InChIKeyACJWDBWGGHSPLN-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.13
Rot. Bonds5

About 2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide

2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide (PubChem CID 104699252) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide.

Molecular Properties

Compound Name2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide
PubChem CID104699252
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(F)c([N+](=O)[O-])cc1F)C(C)C
InChIInChI=1S/C13H16F2N2O3/c1-4-5-16(8(2)3)13(18)9-6-11(15)12(17(19)20)7-10(9)14/h6-8H,4-5H2,1-3H3
InChIKeyACJWDBWGGHSPLN-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-4-nitro-N-propan-2-yl-N-propylbenzamide 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

2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 43573536
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide
CID 115776617
N-ethyl-2,5-difluoro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
CID 104699298
2-amino-6-fluoro-3-nitro-N-propan-2-yl-N-propylbenzamide
CID 107122932
2,4-difluoro-5-[propan-2-yl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371660
2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
CID 61012887
5-fluoro-2-nitro-N-pentyl-N-propan-2-ylbenzamide
CID 61052173
N-(2-amino-2-oxoethyl)-N-ethyl-2,5-difluoro-4-nitrobenzamide
CID 103101728
2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 103829178
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
methyl 2-[(2,5-difluoro-4-nitrobenzoyl)-methylamino]acetate
CID 115880321

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide?
The IUPAC name of 2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide (CID 104699252) is 2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide.
What is the SMILES notation for 2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide?
The canonical SMILES for 2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide is CCCN(C(=O)c1cc(F)c([N+](=O)[O-])cc1F)C(C)C.
What is the InChIKey of 2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide?
The InChIKey is ACJWDBWGGHSPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-4-5-16(8(2)3)13(18)9-6-11(15)12(17(19)20)7-10(9)14/h6-8H,4-5H2,1-3H3.
What are the key properties of 2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide?
2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide 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-4-nitro-N-propan-2-yl-N-propylbenzamide is sourced from PubChem (CID 104699252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).