2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide

C13H16F2N2O3 — CID 103740622

IUPAC2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
SMILESCCC(C)C(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3/c1-4-7(2)8(3)16-13(18)11-9(14)5-6-10(12(11)15)17(19)20/h5-8H,4H2,1-3H3,(H,16,18)
InChIKeyAGDKNBBVFDILGH-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.04
Rot. Bonds5

About 2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide

2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide (PubChem CID 103740622) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
PubChem CID103740622
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
SMILESCCC(C)C(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3/c1-4-7(2)8(3)16-13(18)11-9(14)5-6-10(12(11)15)17(19)20/h5-8H,4H2,1-3H3,(H,16,18)
InChIKeyAGDKNBBVFDILGH-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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

ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
N-(1-aminobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 79772922
2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 103916598
N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 103740722
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
CID 103740069
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 79773251
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
2,6-difluoro-3-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 79758317
N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 107122310
2,6-difluoro-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742620

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide (CID 103740622) is 2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide is CCC(C)C(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide?
The InChIKey is AGDKNBBVFDILGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-4-7(2)8(3)16-13(18)11-9(14)5-6-10(12(11)15)17(19)20/h5-8H,4H2,1-3H3,(H,16,18).
What are the key properties of 2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide?
2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide has a molecular weight of 286.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 103740622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).