2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide

C13H16F2N2O3 — CID 107122287

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

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

2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide (PubChem CID 107122287) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
PubChem CID107122287
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
SMILESCCCC(C)(C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3/c1-4-5-13(2,3)16-12(18)9-6-8(14)7-10(11(9)15)17(19)20/h6-7H,4-5H2,1-3H3,(H,16,18)
InChIKeyPXMUPPDWOIAWBY-UHFFFAOYSA-N
XLogP3.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
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'}

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Related Compounds

2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625
N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122430
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708
N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122425
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730
N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611
N-(1-aminobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122653
N-(1-ethylcyclobutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122311

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide (CID 107122287) is 2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide is CCCC(C)(C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide?
The InChIKey is PXMUPPDWOIAWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-4-5-13(2,3)16-12(18)9-6-8(14)7-10(11(9)15)17(19)20/h6-7H,4-5H2,1-3H3,(H,16,18).
What are the key properties of 2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide?
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide has a molecular weight of 286.28 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 107122287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).