2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide

C12H6F3N3O3 — CID 107594868

IUPAC2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide
SMILESO=C(Nc1ccncc1F)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H6F3N3O3/c13-6-3-7(11(15)10(4-6)18(20)21)12(19)17-9-1-2-16-5-8(9)14/h1-5H,(H,16,17,19)
InChIKeyWGNLBOPWEKHEBI-UHFFFAOYSA-N
MW297.19 g/mol
LogP2.66
Rot. Bonds3

About 2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide

2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide (PubChem CID 107594868) has the molecular formula C12H6F3N3O3 and a molecular weight of 297.19 g/mol. Its IUPAC name is 2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide
PubChem CID107594868
Molecular FormulaC12H6F3N3O3
Molecular Weight297.19 g/mol
Exact Mass297.04
IUPAC Name2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide
SMILESO=C(Nc1ccncc1F)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H6F3N3O3/c13-6-3-7(11(15)10(4-6)18(20)21)12(19)17-9-1-2-16-5-8(9)14/h1-5H,(H,16,17,19)
InChIKeyWGNLBOPWEKHEBI-UHFFFAOYSA-N
XLogP2.66
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 52.66
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

N-(3-fluoro-4-pyridinyl)-5-(methylamino)-2-nitrobenzamide
CID 107595456
N-(2,4-difluoro-6-nitrophenyl)-3-fluoropyridine-4-carboxamide
CID 105066591
5-fluoro-N-(3-methyl-4-pyridinyl)-2-nitrobenzamide
CID 63671875
N-(4-chloro-2-nitrophenyl)-3-fluoropyridine-4-carboxamide
CID 105066534
N-(6-chloropyrazin-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123861
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
3-fluoro-N-(4-methyl-2-nitrophenyl)pyridine-4-carboxamide
CID 105066539
N-(4-bromo-2-pyridinyl)-2,5-difluoro-3-nitrobenzamide
CID 107122453
2,5-difluoro-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 107121654
N-(3-bromophenyl)-2,5-difluoro-3-nitrobenzamide
CID 107121691
N-(5-chloropyrazin-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107595745
N-(3-fluoro-4-pyridinyl)-4-(methylamino)pyridine-3-carboxamide
CID 107595502

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide (CID 107594868) is 2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide is O=C(Nc1ccncc1F)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide?
The InChIKey is WGNLBOPWEKHEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O3/c13-6-3-7(11(15)10(4-6)18(20)21)12(19)17-9-1-2-16-5-8(9)14/h1-5H,(H,16,17,19).
What are the key properties of 2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide?
2,5-difluoro-N-(3-fluoro-4-pyridinyl)-3-nitrobenzamide has a molecular weight of 297.19 g/mol, XLogP of 2.66, 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-(3-fluoro-4-pyridinyl)-3-nitrobenzamide is sourced from PubChem (CID 107594868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).