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

C14H12F3N3O — CID 77026447

IUPAC2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CNc1cc(F)ccc1F
InChIInChI=1S/C14H12F3N3O/c15-9-2-1-8(11(5-9)14(18)20-21)7-19-13-6-10(16)3-4-12(13)17/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyRMZLOTJDOHSLKN-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.81
Rot. Bonds4

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

2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77026447) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77026447
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CNc1cc(F)ccc1F
InChIInChI=1S/C14H12F3N3O/c15-9-2-1-8(11(5-9)14(18)20-21)7-19-13-6-10(16)3-4-12(13)17/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyRMZLOTJDOHSLKN-UHFFFAOYSA-N
XLogP2.81
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.81
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-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028971
2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77027108
2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028556
2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029143
5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030935
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005
5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
CID 115520038
2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77025739
2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027172
2-[(5-bromo-2,4-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102854013
5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 114100382

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77026447) is 2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cc(F)ccc1CNc1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is RMZLOTJDOHSLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c15-9-2-1-8(11(5-9)14(18)20-21)7-19-13-6-10(16)3-4-12(13)17/h1-6,19,21H,7H2,(H2,18,20).
What are the key properties of 2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 295.26 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77026447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).