3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide

C13H11BrF2N4O — CID 136852790

IUPAC3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESN/C(=N/O)c1ncccc1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H11BrF2N4O/c14-8-4-10(16)11(5-9(8)15)19-6-7-2-1-3-18-12(7)13(17)20-21/h1-5,19,21H,6H2,(H2,17,20)
InChIKeyQTDBMMIKAROXIU-UHFFFAOYSA-N
MW357.16 g/mol
LogP2.83
Rot. Bonds4

About 3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide

3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 136852790) has the molecular formula C13H11BrF2N4O and a molecular weight of 357.16 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
PubChem CID136852790
Molecular FormulaC13H11BrF2N4O
Molecular Weight357.16 g/mol
Exact Mass356.01
IUPAC Name3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESN/C(=N/O)c1ncccc1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H11BrF2N4O/c14-8-4-10(16)11(5-9(8)15)19-6-7-2-1-3-18-12(7)13(17)20-21/h1-5,19,21H,6H2,(H2,17,20)
InChIKeyQTDBMMIKAROXIU-UHFFFAOYSA-N
XLogP2.83
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136716818
2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102854013
3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile
CID 107610894
4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine
CID 81427965
2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
CID 107613444
2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026824
3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136954347
3-[(cyclohexylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 137274717
3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136687950
3-(4-bromo-2,5-difluoroanilino)-N'-hydroxypropanimidamide
CID 107613140
3-[(cyclobutylmethylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 137273186
3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide
CID 107525444

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide (CID 136852790) is 3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide is N/C(=N/O)c1ncccc1CNc1cc(F)c(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is QTDBMMIKAROXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N4O/c14-8-4-10(16)11(5-9(8)15)19-6-7-2-1-3-18-12(7)13(17)20-21/h1-5,19,21H,6H2,(H2,17,20).
What are the key properties of 3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 357.16 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 136852790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).