(1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine

C13H11BrF2N2O — CID 129411190

IUPAC(1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine
SMILESN[C@H](COc1cccnc1Br)c1c(F)cccc1F
InChIInChI=1S/C13H11BrF2N2O/c14-13-11(5-2-6-18-13)19-7-10(17)12-8(15)3-1-4-9(12)16/h1-6,10H,7,17H2/t10-/m1/s1
InChIKeyOZALWAREZJSYRB-SNVBAGLBSA-N
MW329.14 g/mol
LogP3.20
Rot. Bonds4

About (1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine

(1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine (PubChem CID 129411190) has the molecular formula C13H11BrF2N2O and a molecular weight of 329.14 g/mol. Its IUPAC name is (1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine
PubChem CID129411190
Molecular FormulaC13H11BrF2N2O
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name(1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine
SMILESN[C@H](COc1cccnc1Br)c1c(F)cccc1F
InChIInChI=1S/C13H11BrF2N2O/c14-13-11(5-2-6-18-13)19-7-10(17)12-8(15)3-1-4-9(12)16/h1-6,10H,7,17H2/t10-/m1/s1
InChIKeyOZALWAREZJSYRB-SNVBAGLBSA-N
XLogP3.20
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-3-pyridinyl)oxy]propane-1,2-diol
CID 20607341
1-(2,6-difluorophenyl)-2-(3-methylphenoxy)ethanamine
CID 16794540
2-bromo-3-[(3-fluoro-4-methoxyphenyl)methoxy]pyridine
CID 62047655
2-(2-fluorophenoxy)-1-phenylethanamine
CID 16782769
2-bromo-3-[(5-chloro-2-fluorophenyl)methoxy]pyridine
CID 103695175
(1S)-1-(2-bromo-3-pyridinyl)-2-fluoroethanamine
CID 130642809
2-[(2-bromo-3-pyridinyl)oxy]ethanol
CID 22036263
2-(2-fluorophenoxy)-1-(4-fluorophenyl)ethanamine
CID 16784701
2-[(2-bromo-3-pyridinyl)oxy]-N-(2-fluorophenyl)acetamide
CID 65102015
2-bromo-3-(3-methylbutan-2-yloxy)pyridine
CID 131142867
2-(2-fluorophenoxy)-1-(3-fluorophenyl)ethanamine
CID 18070424
1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine
CID 106942398

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine?
The IUPAC name of (1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine (CID 129411190) is (1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine.
What is the SMILES notation for (1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine?
The canonical SMILES for (1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine is N[C@H](COc1cccnc1Br)c1c(F)cccc1F.
What is the InChIKey of (1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine?
The InChIKey is OZALWAREZJSYRB-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H11BrF2N2O/c14-13-11(5-2-6-18-13)19-7-10(17)12-8(15)3-1-4-9(12)16/h1-6,10H,7,17H2/t10-/m1/s1.
What are the key properties of (1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine?
(1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine has a molecular weight of 329.14 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2-bromo-3-pyridinyl)oxy]-1-(2,6-difluorophenyl)ethanamine is sourced from PubChem (CID 129411190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).