2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide

C14H12BrF2N3O — CID 102854013

IUPAC2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccccc1CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H12BrF2N3O/c15-10-5-13(12(17)6-11(10)16)19-7-8-3-1-2-4-9(8)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyXTCWBHJZPNBMGU-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.43
Rot. Bonds4

About 2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide

2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 102854013) has the molecular formula C14H12BrF2N3O and a molecular weight of 356.17 g/mol. Its IUPAC name is 2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID102854013
Molecular FormulaC14H12BrF2N3O
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccccc1CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C14H12BrF2N3O/c15-10-5-13(12(17)6-11(10)16)19-7-8-3-1-2-4-9(8)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyXTCWBHJZPNBMGU-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': '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

2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026824
2-[(2-bromo-6-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107600744
3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136852790
2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
CID 107613444
2-[(2,4,5-trifluoroanilino)methyl]benzamide
CID 62815579
2-[(2-chloroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026856
3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117163
2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027172
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
2-[(4-chloroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026609
2-[(2-bromo-4,6-difluoroanilino)methyl]benzamide
CID 43347758
2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid
CID 103267517

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 102854013) is 2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccccc1CNc1cc(Br)c(F)cc1F.
What is the InChIKey of 2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is XTCWBHJZPNBMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N3O/c15-10-5-13(12(17)6-11(10)16)19-7-8-3-1-2-4-9(8)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20).
What are the key properties of 2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
2-[(5-bromo-2,4-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 2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102854013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).