2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide

C13H15F2N3O3 — CID 106995174

IUPAC2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCC1CC(NC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCN1
InChIInChI=1S/C13H15F2N3O3/c1-7-6-8(4-5-16-7)17-13(19)11-9(14)2-3-10(12(11)15)18(20)21/h2-3,7-8,16H,4-6H2,1H3,(H,17,19)
InChIKeyPCRRDFWJKNOCLC-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.74
Rot. Bonds3

About 2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide

2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide (PubChem CID 106995174) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide
PubChem CID106995174
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCC1CC(NC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCN1
InChIInChI=1S/C13H15F2N3O3/c1-7-6-8(4-5-16-7)17-13(19)11-9(14)2-3-10(12(11)15)18(20)21/h2-3,7-8,16H,4-6H2,1H3,(H,17,19)
InChIKeyPCRRDFWJKNOCLC-UHFFFAOYSA-N
XLogP1.74
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
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'}

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Related Compounds

2,6-difluoro-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79773554
N-(3-aminocyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773263
2,6-difluoro-N-(2-methylpiperidin-4-yl)benzamide
CID 106995199
2,6-difluoro-3-nitro-N-(oxolan-3-yl)benzamide
CID 113322130
3-methyl-N-(2-methylpiperidin-4-yl)-4-nitrobenzamide;hydrochloride
CID 120601410
N-(2-aminocyclopropyl)-2,6-difluoro-3-nitrobenzamide
CID 79773195
2,6-difluoro-3-nitro-N-(oxan-3-yl)benzamide
CID 103740066
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120602042
5-methoxy-N-(2-methylpiperidin-4-yl)-2-nitrobenzamide;hydrochloride
CID 120601078
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035
N-(2,2-dimethylcyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 107122177
N-(2-bromocyclopentyl)-2,6-difluoro-3-nitrobenzamide
CID 80661523

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide?
The IUPAC name of 2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide (CID 106995174) is 2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide?
The canonical SMILES for 2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide is CC1CC(NC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCN1.
What is the InChIKey of 2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide?
The InChIKey is PCRRDFWJKNOCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c1-7-6-8(4-5-16-7)17-13(19)11-9(14)2-3-10(12(11)15)18(20)21/h2-3,7-8,16H,4-6H2,1H3,(H,17,19).
What are the key properties of 2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide?
2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide has a molecular weight of 299.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 106995174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).