2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one

C16H17Br3F2N2O2 — CID 158687927

IUPAC2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one
SMILESCC(C)(O)c1ncc(Br)cc1F.CC(C)=O.Fc1cc(Br)cnc1Br
InChIInChI=1S/C8H9BrFNO.C5H2Br2FN.C3H6O/c1-8(2,12)7-6(10)3-5(9)4-11-7;6-3-1-4(8)5(7)9-2-3;1-3(2)4/h3-4,12H,1-2H3;1-2H;1-2H3
InChIKeyIFYZEIIKSRPOOL-UHFFFAOYSA-N
MW547.03 g/mol
LogP5.55
Rot. Bonds1

About 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one

2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one (PubChem CID 158687927) has the molecular formula C16H17Br3F2N2O2 and a molecular weight of 547.03 g/mol. Its IUPAC name is 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one.

Molecular Properties

Compound Name2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one
PubChem CID158687927
Molecular FormulaC16H17Br3F2N2O2
Molecular Weight547.03 g/mol
Exact Mass543.88
IUPAC Name2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one
SMILESCC(C)(O)c1ncc(Br)cc1F.CC(C)=O.Fc1cc(Br)cnc1Br
InChIInChI=1S/C8H9BrFNO.C5H2Br2FN.C3H6O/c1-8(2,12)7-6(10)3-5(9)4-11-7;6-3-1-4(8)5(7)9-2-3;1-3(2)4/h3-4,12H,1-2H3;1-2H;1-2H3
InChIKeyIFYZEIIKSRPOOL-UHFFFAOYSA-N
XLogP5.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-(5-Bromo-3-fluoropyridin-2-yl)propan-2-ol
CID 67295046
Tert-butyl 4-(5-bromo-3-fluoro-2-pyridinyl)-4-hydroxypiperidine-1-carboxylate
CID 68003940
2-(5-Bromopyridin-2-yl)-1,1-difluoropropan-2-ol
CID 86730297
(2R)-2-(5-bromo-2-pyridinyl)-1,1-difluoropropan-2-ol
CID 90343809
1-(5-Bromo-2-pyridinyl)-1-(5-fluoro-3-pyridinyl)-2,2-dimethylpropan-1-ol
CID 118431545
2-(5-Bromopyridin-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 122622770
2-(5-Bromo-3-(trifluoromethyl)pyridin-2-yl)propan-2-ol
CID 124081949
2-(5-Bromopyridin-2-yl)-1,1,1-trifluoropropan-2-ol
CID 138991227
2-(4-Bromopyridin-2-yl)-1,1,1-trifluoropropan-2-ol
CID 149973607
cis-3-(5-Bromo-3-fluoro-2-pyridyl)-3-hydroxy-1-methylcyclobutanecarbonitrile
CID 153569186
1-Amino-1-(5-bromo-3-fluoro-2-pyridinyl)-2-methylpropan-1-ol
CID 156498242
Azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate
CID 158394135

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one?
The IUPAC name of 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one (CID 158687927) is 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one.
What is the SMILES notation for 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one?
The canonical SMILES for 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one is CC(C)(O)c1ncc(Br)cc1F.CC(C)=O.Fc1cc(Br)cnc1Br.
What is the InChIKey of 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one?
The InChIKey is IFYZEIIKSRPOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNO.C5H2Br2FN.C3H6O/c1-8(2,12)7-6(10)3-5(9)4-11-7;6-3-1-4(8)5(7)9-2-3;1-3(2)4/h3-4,12H,1-2H3;1-2H;1-2H3.
What are the key properties of 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one?
2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one has a molecular weight of 547.03 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2,5-dibromo-3-fluoropyridine;propan-2-one is sourced from PubChem (CID 158687927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).