3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

C14H12BrF2N3O — CID 107117163

IUPAC3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CNc2ccc(Br)c(F)c2)c1F
InChIInChI=1S/C14H12BrF2N3O/c15-11-5-4-9(6-12(11)16)19-7-8-2-1-3-10(13(8)17)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyJXHJOWNTTSGWFF-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.43
Rot. Bonds4

About 3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107117163) has the molecular formula C14H12BrF2N3O and a molecular weight of 356.17 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107117163
Molecular FormulaC14H12BrF2N3O
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CNc2ccc(Br)c(F)c2)c1F
InChIInChI=1S/C14H12BrF2N3O/c15-11-5-4-9(6-12(11)16)19-7-8-2-1-3-10(13(8)17)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyJXHJOWNTTSGWFF-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-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116801
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
3-[(2,6-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116893
2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102854013
2-[(2-bromo-6-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107600744
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
2-[(4-chloroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026609
2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026824
4-[(2,3-difluorophenyl)methylamino]-2-fluorophenol
CID 64795401
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-3-fluoroaniline
CID 65437532
3-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117103
4-bromo-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 65436509

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 107117163) is 3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1cccc(CNc2ccc(Br)c(F)c2)c1F.
What is the InChIKey of 3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is JXHJOWNTTSGWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N3O/c15-11-5-4-9(6-12(11)16)19-7-8-2-1-3-10(13(8)17)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20).
What are the key properties of 3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-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-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107117163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).