3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide

C14H12BrF2N3O — CID 77028787

IUPAC3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(CNc2c(F)cc(F)cc2Br)c1
InChIInChI=1S/C14H12BrF2N3O/c15-11-5-10(16)6-12(17)13(11)19-7-8-2-1-3-9(4-8)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyMFWSKWSBVKHXPI-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.43
Rot. Bonds4

About 3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide

3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77028787) has the molecular formula C14H12BrF2N3O and a molecular weight of 356.17 g/mol. Its IUPAC name is 3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77028787
Molecular FormulaC14H12BrF2N3O
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(CNc2c(F)cc(F)cc2Br)c1
InChIInChI=1S/C14H12BrF2N3O/c15-11-5-10(16)6-12(17)13(11)19-7-8-2-1-3-9(4-8)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyMFWSKWSBVKHXPI-UHFFFAOYSA-N
XLogP3.43
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029133
2-(2-bromo-4,6-difluoroanilino)-N'-hydroxyethanimidamide
CID 77028981
3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029984
3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032410
4-[(2-bromo-4,6-difluoroanilino)methyl]-2,6-difluorophenol
CID 79891767
N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide
CID 107645067
2-bromo-4,6-difluoro-N-[(4-methylphenyl)methyl]aniline
CID 43168289
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 81352927
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345
2-[(2-bromo-4,6-difluoroanilino)methyl]benzamide
CID 43347758
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77028787) is 3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cccc(CNc2c(F)cc(F)cc2Br)c1.
What is the InChIKey of 3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is MFWSKWSBVKHXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N3O/c15-11-5-10(16)6-12(17)13(11)19-7-8-2-1-3-9(4-8)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20).
What are the key properties of 3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 356.17 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77028787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).