4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide

C15H15FN4O2 — CID 177338651

IUPAC4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(C(CNc2ccc(F)cc2)=NO)cc1
InChIInChI=1S/C15H15FN4O2/c16-12-5-7-13(8-6-12)18-9-14(19-21)10-1-3-11(4-2-10)15(17)20-22/h1-8,18,21-22H,9H2,(H2,17,20)
InChIKeyCADVWOUJEDLEFE-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.21
Rot. Bonds5

About 4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide

4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 177338651) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide
PubChem CID177338651
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Name4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(C(CNc2ccc(F)cc2)=NO)cc1
InChIInChI=1S/C15H15FN4O2/c16-12-5-7-13(8-6-12)18-9-14(19-21)10-1-3-11(4-2-10)15(17)20-22/h1-8,18,21-22H,9H2,(H2,17,20)
InChIKeyCADVWOUJEDLEFE-UHFFFAOYSA-N
XLogP2.21
TPSA103.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide (CID 177338651) is 4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(C(CNc2ccc(F)cc2)=NO)cc1.
What is the InChIKey of 4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is CADVWOUJEDLEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2/c16-12-5-7-13(8-6-12)18-9-14(19-21)10-1-3-11(4-2-10)15(17)20-22/h1-8,18,21-22H,9H2,(H2,17,20).
What are the key properties of 4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide?
4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 302.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[(4-fluoroanilino)methyl]-N-hydroxycarbonimidoyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 177338651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).