2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide

C13H16F2N2O3 — CID 107122086

IUPAC2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
SMILESCCC(C)(C)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3/c1-5-13(2,3)16(4)12(18)9-6-8(14)7-10(11(9)15)17(19)20/h6-7H,5H2,1-4H3
InChIKeyLDQUBWHHLFYMQQ-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.13
Rot. Bonds4

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

2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide (PubChem CID 107122086) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
PubChem CID107122086
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
SMILESCCC(C)(C)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3/c1-5-13(2,3)16(4)12(18)9-6-8(14)7-10(11(9)15)17(19)20/h6-7H,5H2,1-4H3
InChIKeyLDQUBWHHLFYMQQ-UHFFFAOYSA-N
XLogP3.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Related Compounds

2,5-difluoro-N-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 107121843
N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121896
2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 107121826
5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 102741853
5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 63965618
N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 113476624
2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
CID 107122329
N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121890
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
CID 103733883
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
N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122430

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide (CID 107122086) is 2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide is CCC(C)(C)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is LDQUBWHHLFYMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-5-13(2,3)16(4)12(18)9-6-8(14)7-10(11(9)15)17(19)20/h6-7H,5H2,1-4H3.
What are the key properties of 2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide?
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide has a molecular weight of 286.28 g/mol, XLogP of 3.13, 4 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-N-(2-methylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 107122086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).