2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide

C15H15F2N3O — CID 77027172

IUPAC2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccccc1CNCc1ccc(F)cc1F
InChIInChI=1S/C15H15F2N3O/c16-12-6-5-11(14(17)7-12)9-19-8-10-3-1-2-4-13(10)15(18)20-21/h1-7,19,21H,8-9H2,(H2,18,20)
InChIKeyUAFACEXCMQAXMY-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.35
Rot. Bonds5

About 2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide

2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77027172) has the molecular formula C15H15F2N3O and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77027172
Molecular FormulaC15H15F2N3O
Molecular Weight291.30 g/mol
Exact Mass291.12
IUPAC Name2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccccc1CNCc1ccc(F)cc1F
InChIInChI=1S/C15H15F2N3O/c16-12-6-5-11(14(17)7-12)9-19-8-10-3-1-2-4-13(10)15(18)20-21/h1-7,19,21H,8-9H2,(H2,18,20)
InChIKeyUAFACEXCMQAXMY-UHFFFAOYSA-N
XLogP2.35
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.35
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-[[(2,4-difluorophenyl)methylamino]methyl]benzoic acid
CID 103248413
N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide
CID 113492257
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77025739
2-[[(3-chlorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77030304
2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102854013
N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030623
2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77113883
5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030935
N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77029595
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide (CID 77027172) is 2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccccc1CNCc1ccc(F)cc1F.
What is the InChIKey of 2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is UAFACEXCMQAXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O/c16-12-6-5-11(14(17)7-12)9-19-8-10-3-1-2-4-13(10)15(18)20-21/h1-7,19,21H,8-9H2,(H2,18,20).
What are the key properties of 2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 291.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77027172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).