2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide

C13H15F2N3O3 — CID 67159216

IUPAC2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
SMILESCN1CCC(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C13H15F2N3O3/c1-17-4-2-8(3-5-17)16-13(19)9-6-11(15)12(18(20)21)7-10(9)14/h6-8H,2-5H2,1H3,(H,16,19)
InChIKeyUGEUQQXNUCSZCB-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.70
Rot. Bonds3

About 2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide

2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide (PubChem CID 67159216) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
PubChem CID67159216
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
SMILESCN1CCC(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C13H15F2N3O3/c1-17-4-2-8(3-5-17)16-13(19)9-6-11(15)12(18(20)21)7-10(9)14/h6-8H,2-5H2,1H3,(H,16,19)
InChIKeyUGEUQQXNUCSZCB-UHFFFAOYSA-N
XLogP1.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.70
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'}

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Related Compounds

4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
CID 160693193
2,5-difluoro-4-nitro-N-(oxolan-3-yl)benzamide
CID 113322132
2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide
CID 104699486
2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
CID 43508871
N-cyclopropyl-4-fluoro-2-methyl-5-nitrobenzamide
CID 156846136
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 115930905
N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide
CID 114296950
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
2,5-difluoro-N-(2-methoxycyclopentyl)-4-nitrobenzamide
CID 104699356
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
N-(1-cyclopropylpropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699393
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide (CID 67159216) is 2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide is CN1CCC(NC(=O)c2cc(F)c([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide?
The InChIKey is UGEUQQXNUCSZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c1-17-4-2-8(3-5-17)16-13(19)9-6-11(15)12(18(20)21)7-10(9)14/h6-8H,2-5H2,1H3,(H,16,19).
What are the key properties of 2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide?
2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide has a molecular weight of 299.28 g/mol, XLogP of 1.70, 3 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-methylpiperidin-4-yl)-4-nitrobenzamide is sourced from PubChem (CID 67159216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).