5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid

C10H10BrF3N2O3 — CID 86645086

IUPAC5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(OC2CNC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9BrN2O.C2HF3O2/c9-8-2-1-6(5-11-8)12-7-3-10-4-7;3-2(4,5)1(6)7/h1-2,5,7,10H,3-4H2;(H,6,7)
InChIKeyFSJRGWPWONKLME-UHFFFAOYSA-N
MW343.10 g/mol
LogP1.83
Rot. Bonds2

About 5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid

5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid (PubChem CID 86645086) has the molecular formula C10H10BrF3N2O3 and a molecular weight of 343.10 g/mol. Its IUPAC name is 5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid
PubChem CID86645086
Molecular FormulaC10H10BrF3N2O3
Molecular Weight343.10 g/mol
Exact Mass341.98
IUPAC Name5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid
SMILESBrc1ccc(OC2CNC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9BrN2O.C2HF3O2/c9-8-2-1-6(5-11-8)12-7-3-10-4-7;3-2(4,5)1(6)7/h1-2,5,7,10H,3-4H2;(H,6,7)
InChIKeyFSJRGWPWONKLME-UHFFFAOYSA-N
XLogP1.83
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 51.83
H-Bond Donors ≤ 52
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 5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid (CID 86645086) is 5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid is Brc1ccc(OC2CNC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid?
The InChIKey is FSJRGWPWONKLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O.C2HF3O2/c9-8-2-1-6(5-11-8)12-7-3-10-4-7;3-2(4,5)1(6)7/h1-2,5,7,10H,3-4H2;(H,6,7).
What are the key properties of 5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid?
5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid has a molecular weight of 343.10 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yloxy)-2-bromopyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86645086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).