2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide

C9H13Br2FN2O — CID 45261185

IUPAC2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide
SMILESBr.Br.N/C(CF)=N/c1cccc(CO)c1
InChIInChI=1S/C9H11FN2O.2BrH/c10-5-9(11)12-8-3-1-2-7(4-8)6-13;;/h1-4,13H,5-6H2,(H2,11,12);2*1H
InChIKeyINZANJMSQUQVRU-UHFFFAOYSA-N
MW344.02 g/mol
LogP2.29
Rot. Bonds3

About 2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide

2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide (PubChem CID 45261185) has the molecular formula C9H13Br2FN2O and a molecular weight of 344.02 g/mol. Its IUPAC name is 2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide.

Molecular Properties

Compound Name2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide
PubChem CID45261185
Molecular FormulaC9H13Br2FN2O
Molecular Weight344.02 g/mol
Exact Mass341.94
IUPAC Name2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide
SMILESBr.Br.N/C(CF)=N/c1cccc(CO)c1
InChIInChI=1S/C9H11FN2O.2BrH/c10-5-9(11)12-8-3-1-2-7(4-8)6-13;;/h1-4,13H,5-6H2,(H2,11,12);2*1H
InChIKeyINZANJMSQUQVRU-UHFFFAOYSA-N
XLogP2.29
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.02
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide?
The IUPAC name of 2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide (CID 45261185) is 2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide.
What is the SMILES notation for 2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide?
The canonical SMILES for 2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide is Br.Br.N/C(CF)=N/c1cccc(CO)c1.
What is the InChIKey of 2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide?
The InChIKey is INZANJMSQUQVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O.2BrH/c10-5-9(11)12-8-3-1-2-7(4-8)6-13;;/h1-4,13H,5-6H2,(H2,11,12);2*1H.
What are the key properties of 2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide?
2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide has a molecular weight of 344.02 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[3-(hydroxymethyl)phenyl]ethanimidamide;dihydrobromide is sourced from PubChem (CID 45261185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).