4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C14H12F3N3O — CID 77029354

IUPAC4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CNc2cc(F)cc(F)c2)c(F)c1
InChIInChI=1S/C14H12F3N3O/c15-10-4-11(16)6-12(5-10)19-7-9-2-1-8(3-13(9)17)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyKGSKJFNSJKPRHG-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.81
Rot. Bonds4

About 4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77029354) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77029354
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CNc2cc(F)cc(F)c2)c(F)c1
InChIInChI=1S/C14H12F3N3O/c15-10-4-11(16)6-12(5-10)19-7-9-2-1-8(3-13(9)17)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyKGSKJFNSJKPRHG-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

3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide
CID 77031772
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667229
4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026559
4-[(3-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107635822
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106669732
3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
CID 106148635

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 77029354) is 4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(CNc2cc(F)cc(F)c2)c(F)c1.
What is the InChIKey of 4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is KGSKJFNSJKPRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c15-10-4-11(16)6-12(5-10)19-7-9-2-1-8(3-13(9)17)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20).
What are the key properties of 4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[(3,5-difluoroanilino)methyl]-3-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 4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77029354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).