2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

C15H15BrFN3O — CID 77025739

IUPAC2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CNCc1ccc(Br)cc1
InChIInChI=1S/C15H15BrFN3O/c16-12-4-1-10(2-5-12)8-19-9-11-3-6-13(17)7-14(11)15(18)20-21/h1-7,19,21H,8-9H2,(H2,18,20)
InChIKeyWTQBZOLZAUBIOZ-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.97
Rot. Bonds5

About 2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77025739) has the molecular formula C15H15BrFN3O and a molecular weight of 352.21 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77025739
Molecular FormulaC15H15BrFN3O
Molecular Weight352.21 g/mol
Exact Mass351.04
IUPAC Name2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CNCc1ccc(Br)cc1
InChIInChI=1S/C15H15BrFN3O/c16-12-4-1-10(2-5-12)8-19-9-11-3-6-13(17)7-14(11)15(18)20-21/h1-7,19,21H,8-9H2,(H2,18,20)
InChIKeyWTQBZOLZAUBIOZ-UHFFFAOYSA-N
XLogP2.97
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.97
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

5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030935
2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029143
2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027172
5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 114100382
5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
CID 115520038
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005
5-fluoro-N'-hydroxy-2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 77028697
2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028971
2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide
CID 77027983
2-[(3-bromo-5-fluorophenoxy)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 81314094

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77025739) is 2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cc(F)ccc1CNCc1ccc(Br)cc1.
What is the InChIKey of 2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is WTQBZOLZAUBIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3O/c16-12-4-1-10(2-5-12)8-19-9-11-3-6-13(17)7-14(11)15(18)20-21/h1-7,19,21H,8-9H2,(H2,18,20).
What are the key properties of 2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 352.21 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77025739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).