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

C20H14Br2FN3O — CID 164915649

IUPAC(1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine
SMILESN[C@@H](Cc1nc(Br)ccc1F)c1ccccc1-c1noc2cc(Br)ccc12
InChIInChI=1S/C20H14Br2FN3O/c21-11-5-6-14-18(9-11)27-26-20(14)13-4-2-1-3-12(13)16(24)10-17-15(23)7-8-19(22)25-17/h1-9,16H,10,24H2/t16-/m0/s1
InChIKeyAFUNOTJTNRPECF-INIZCTEOSA-N
MW491.16 g/mol
LogP5.80
Rot. Bonds4

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

(1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine (PubChem CID 164915649) has the molecular formula C20H14Br2FN3O and a molecular weight of 491.16 g/mol. Its IUPAC name is (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine
PubChem CID164915649
Molecular FormulaC20H14Br2FN3O
Molecular Weight491.16 g/mol
Exact Mass488.95
IUPAC Name(1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine
SMILESN[C@@H](Cc1nc(Br)ccc1F)c1ccccc1-c1noc2cc(Br)ccc12
InChIInChI=1S/C20H14Br2FN3O/c21-11-5-6-14-18(9-11)27-26-20(14)13-4-2-1-3-12(13)16(24)10-17-15(23)7-8-19(22)25-17/h1-9,16H,10,24H2/t16-/m0/s1
InChIKeyAFUNOTJTNRPECF-INIZCTEOSA-N
XLogP5.80
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.16
LogP ≤ 55.80
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)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine?
The IUPAC name of (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine (CID 164915649) is (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine.
What is the SMILES notation for (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine?
The canonical SMILES for (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine is N[C@@H](Cc1nc(Br)ccc1F)c1ccccc1-c1noc2cc(Br)ccc12.
What is the InChIKey of (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine?
The InChIKey is AFUNOTJTNRPECF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H14Br2FN3O/c21-11-5-6-14-18(9-11)27-26-20(14)13-4-2-1-3-12(13)16(24)10-17-15(23)7-8-19(22)25-17/h1-9,16H,10,24H2/t16-/m0/s1.
What are the key properties of (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine?
(1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine has a molecular weight of 491.16 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethanamine is sourced from PubChem (CID 164915649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).