3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide

C9H11FN2O2 — CID 174786012

IUPAC3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide
SMILESCc1c(/C(N)=N/O)ccc(CO)c1F
InChIInChI=1S/C9H11FN2O2/c1-5-7(9(11)12-14)3-2-6(4-13)8(5)10/h2-3,13-14H,4H2,1H3,(H2,11,12)
InChIKeyLSQXVIRFKNCZKI-UHFFFAOYSA-N
MW198.20 g/mol
LogP0.72
Rot. Bonds2

About 3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide

3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide (PubChem CID 174786012) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide
PubChem CID174786012
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide
SMILESCc1c(/C(N)=N/O)ccc(CO)c1F
InChIInChI=1S/C9H11FN2O2/c1-5-7(9(11)12-14)3-2-6(4-13)8(5)10/h2-3,13-14H,4H2,1H3,(H2,11,12)
InChIKeyLSQXVIRFKNCZKI-UHFFFAOYSA-N
XLogP0.72
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.72
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'}

Analyze 3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide (CID 174786012) is 3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide is Cc1c(/C(N)=N/O)ccc(CO)c1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide?
The InChIKey is LSQXVIRFKNCZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-5-7(9(11)12-14)3-2-6(4-13)8(5)10/h2-3,13-14H,4H2,1H3,(H2,11,12).
What are the key properties of 3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide has a molecular weight of 198.20 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide is sourced from PubChem (CID 174786012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).