4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol

C17H18FN3O2 — CID 142525109

IUPAC4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol
SMILES[H]/N=C/c1c(N)cc(-c2ccc(O)c(F)c2)cc1OCC1CNC1
InChIInChI=1S/C17H18FN3O2/c18-14-3-11(1-2-16(14)22)12-4-15(20)13(6-19)17(5-12)23-9-10-7-21-8-10/h1-6,10,19,21-22H,7-9,20H2/b19-6+
InChIKeyPJAKLTOWPUSNML-KPSZGOFPSA-N
MW315.35 g/mol
LogP2.38
Rot. Bonds5

About 4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol

4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol (PubChem CID 142525109) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol
PubChem CID142525109
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol
SMILES[H]/N=C/c1c(N)cc(-c2ccc(O)c(F)c2)cc1OCC1CNC1
InChIInChI=1S/C17H18FN3O2/c18-14-3-11(1-2-16(14)22)12-4-15(20)13(6-19)17(5-12)23-9-10-7-21-8-10/h1-6,10,19,21-22H,7-9,20H2/b19-6+
InChIKeyPJAKLTOWPUSNML-KPSZGOFPSA-N
XLogP2.38
TPSA91.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol?
The IUPAC name of 4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol (CID 142525109) is 4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol.
What is the SMILES notation for 4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol?
The canonical SMILES for 4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol is [H]/N=C/c1c(N)cc(-c2ccc(O)c(F)c2)cc1OCC1CNC1.
What is the InChIKey of 4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol?
The InChIKey is PJAKLTOWPUSNML-KPSZGOFPSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-14-3-11(1-2-16(14)22)12-4-15(20)13(6-19)17(5-12)23-9-10-7-21-8-10/h1-6,10,19,21-22H,7-9,20H2/b19-6+.
What are the key properties of 4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol?
4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol has a molecular weight of 315.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(azetidin-3-ylmethoxy)-4-methanimidoylphenyl]-2-fluorophenol is sourced from PubChem (CID 142525109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).