2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide

C13H16F2N2O4 — CID 107122109

IUPAC2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
SMILESCCCC(COC)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O4/c1-3-4-9(7-21-2)16-13(18)10-5-8(14)6-11(12(10)15)17(19)20/h5-6,9H,3-4,7H2,1-2H3,(H,16,18)
InChIKeyIJMFYRQOWOPROX-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.42
Rot. Bonds7

About 2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide

2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide (PubChem CID 107122109) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
PubChem CID107122109
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
SMILESCCCC(COC)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O4/c1-3-4-9(7-21-2)16-13(18)10-5-8(14)6-11(12(10)15)17(19)20/h5-6,9H,3-4,7H2,1-2H3,(H,16,18)
InChIKeyIJMFYRQOWOPROX-UHFFFAOYSA-N
XLogP2.42
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-methoxypentan-2-yl)-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-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122653
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
CID 107122103
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611
2-methoxyethyl 2,5-difluoro-3-nitrobenzoate
CID 107123604
2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292
3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121579
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
4-fluoro-2-iodo-N-(1-methoxypentan-2-yl)benzamide
CID 114029293
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 107122287
3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115541151

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide (CID 107122109) is 2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide is CCCC(COC)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide?
The InChIKey is IJMFYRQOWOPROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-3-4-9(7-21-2)16-13(18)10-5-8(14)6-11(12(10)15)17(19)20/h5-6,9H,3-4,7H2,1-2H3,(H,16,18).
What are the key properties of 2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide?
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide has a molecular weight of 302.28 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 107122109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).