(1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine

C20H14BrF2N3O — CID 164915526

IUPAC(1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine
SMILESN[C@@H](Cc1nc(Br)ccc1F)c1ccccc1-c1noc2cc(F)ccc12
InChIInChI=1S/C20H14BrF2N3O/c21-19-8-7-15(23)17(25-19)10-16(24)12-3-1-2-4-13(12)20-14-6-5-11(22)9-18(14)27-26-20/h1-9,16H,10,24H2/t16-/m0/s1
InChIKeyFGAIWPGMADGMNL-INIZCTEOSA-N
MW430.25 g/mol
LogP5.17
Rot. Bonds4

About (1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine

(1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine (PubChem CID 164915526) has the molecular formula C20H14BrF2N3O and a molecular weight of 430.25 g/mol. Its IUPAC name is (1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine
PubChem CID164915526
Molecular FormulaC20H14BrF2N3O
Molecular Weight430.25 g/mol
Exact Mass429.03
IUPAC Name(1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine
SMILESN[C@@H](Cc1nc(Br)ccc1F)c1ccccc1-c1noc2cc(F)ccc12
InChIInChI=1S/C20H14BrF2N3O/c21-19-8-7-15(23)17(25-19)10-16(24)12-3-1-2-4-13(12)20-14-6-5-11(22)9-18(14)27-26-20/h1-9,16H,10,24H2/t16-/m0/s1
InChIKeyFGAIWPGMADGMNL-INIZCTEOSA-N
XLogP5.17
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.25
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine?
The IUPAC name of (1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine (CID 164915526) is (1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine is N[C@@H](Cc1nc(Br)ccc1F)c1ccccc1-c1noc2cc(F)ccc12.
What is the InChIKey of (1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine?
The InChIKey is FGAIWPGMADGMNL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H14BrF2N3O/c21-19-8-7-15(23)17(25-19)10-16(24)12-3-1-2-4-13(12)20-14-6-5-11(22)9-18(14)27-26-20/h1-9,16H,10,24H2/t16-/m0/s1.
What are the key properties of (1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine?
(1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine has a molecular weight of 430.25 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(6-bromo-3-fluoro-2-pyridinyl)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]ethanamine is sourced from PubChem (CID 164915526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).