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

C14H13BrFN3O — CID 77026824

IUPAC2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccccc1CNc1ccc(Br)cc1F
InChIInChI=1S/C14H13BrFN3O/c15-10-5-6-13(12(16)7-10)18-8-9-3-1-2-4-11(9)14(17)19-20/h1-7,18,20H,8H2,(H2,17,19)
InChIKeyVPUHGKZLJKWTTJ-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.29
Rot. Bonds4

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

2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77026824) has the molecular formula C14H13BrFN3O and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77026824
Molecular FormulaC14H13BrFN3O
Molecular Weight338.18 g/mol
Exact Mass337.02
IUPAC Name2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccccc1CNc1ccc(Br)cc1F
InChIInChI=1S/C14H13BrFN3O/c15-10-5-6-13(12(16)7-10)18-8-9-3-1-2-4-11(9)14(17)19-20/h1-7,18,20H,8H2,(H2,17,19)
InChIKeyVPUHGKZLJKWTTJ-UHFFFAOYSA-N
XLogP3.29
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.29
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

2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102854013
2-[(2-bromo-6-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107600744
2-[(2-chloroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026856
4-bromo-N-[(2,3-difluorophenyl)methyl]-2-fluoroaniline
CID 43658804
2-[(4-chloroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026609
2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027172
2-[(4-bromo-2-methylanilino)methyl]benzamide
CID 28572427
4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026559
2-[(2,4,5-trifluoroanilino)methyl]benzamide
CID 62815579
5-(4-bromo-2-fluoroanilino)-N'-hydroxypentanimidamide
CID 77026696
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117163

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77026824) is 2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccccc1CNc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is VPUHGKZLJKWTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O/c15-10-5-6-13(12(16)7-10)18-8-9-3-1-2-4-11(9)14(17)19-20/h1-7,18,20H,8H2,(H2,17,19).
What are the key properties of 2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 338.18 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77026824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).