(E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine

C14H12BrFN2O — CID 164560013

IUPAC(E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine
SMILESN/C=C(/OCc1ccccc1)c1ncc(Br)cc1F
InChIInChI=1S/C14H12BrFN2O/c15-11-6-12(16)14(18-8-11)13(7-17)19-9-10-4-2-1-3-5-10/h1-8H,9,17H2/b13-7+
InChIKeyGTOCYICDBQJWLP-NTUHNPAUSA-N
MW323.17 g/mol
LogP3.46
Rot. Bonds4

About (E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine

(E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine (PubChem CID 164560013) has the molecular formula C14H12BrFN2O and a molecular weight of 323.17 g/mol. Its IUPAC name is (E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine.

Molecular Properties

Compound Name(E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine
PubChem CID164560013
Molecular FormulaC14H12BrFN2O
Molecular Weight323.17 g/mol
Exact Mass322.01
IUPAC Name(E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine
SMILESN/C=C(/OCc1ccccc1)c1ncc(Br)cc1F
InChIInChI=1S/C14H12BrFN2O/c15-11-6-12(16)14(18-8-11)13(7-17)19-9-10-4-2-1-3-5-10/h1-8H,9,17H2/b13-7+
InChIKeyGTOCYICDBQJWLP-NTUHNPAUSA-N
XLogP3.46
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine?
The IUPAC name of (E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine (CID 164560013) is (E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine.
What is the SMILES notation for (E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine?
The canonical SMILES for (E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine is N/C=C(/OCc1ccccc1)c1ncc(Br)cc1F.
What is the InChIKey of (E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine?
The InChIKey is GTOCYICDBQJWLP-NTUHNPAUSA-N. The full InChI is InChI=1S/C14H12BrFN2O/c15-11-6-12(16)14(18-8-11)13(7-17)19-9-10-4-2-1-3-5-10/h1-8H,9,17H2/b13-7+.
What are the key properties of (E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine?
(E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine has a molecular weight of 323.17 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-bromo-3-fluoro-2-pyridinyl)-2-phenylmethoxyethenamine is sourced from PubChem (CID 164560013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).