1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone

C11H13BrFNO3 — CID 118924355

IUPAC1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1cc(Br)ncc1F
InChIInChI=1S/C11H13BrFNO3/c1-3-16-11(17-4-2)10(15)7-5-9(12)14-6-8(7)13/h5-6,11H,3-4H2,1-2H3
InChIKeyHGFCRNWKATWDGH-UHFFFAOYSA-N
MW306.13 g/mol
LogP2.57
Rot. Bonds6

About 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone

1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone (PubChem CID 118924355) has the molecular formula C11H13BrFNO3 and a molecular weight of 306.13 g/mol. Its IUPAC name is 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone.

Molecular Properties

Compound Name1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone
PubChem CID118924355
Molecular FormulaC11H13BrFNO3
Molecular Weight306.13 g/mol
Exact Mass305.01
IUPAC Name1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1cc(Br)ncc1F
InChIInChI=1S/C11H13BrFNO3/c1-3-16-11(17-4-2)10(15)7-5-9(12)14-6-8(7)13/h5-6,11H,3-4H2,1-2H3
InChIKeyHGFCRNWKATWDGH-UHFFFAOYSA-N
XLogP2.57
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-difluoroethanone
CID 171367762
1-(2-bromo-5-fluoro-4-pyridinyl)ethanone
CID 25222946
2-bromo-5-fluoro-N-propan-2-ylpyridine-4-carboxamide
CID 155818610
ethyl 4-(2-bromo-5-fluoropyridine-4-carbonyl)piperazine-1-carboxylate
CID 75447599
nitroso 2-bromo-5-fluoropyridine-4-carboxylate
CID 175054783
1-(4-bromo-2-fluoro-6-methylphenyl)-2,2-diethoxyethanone
CID 177064336
methyl 2-(6-bromo-4-fluoro-3-pyridinyl)acetate
CID 130776518
methyl 2-ethoxy-5-fluoropyridine-4-carboxylate
CID 118989859
1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone
CID 114641403
1-(2-bromo-5-chloro-4-pyridinyl)-2,2-difluoroethanone
CID 171367557
2-amino-1-(2,5-difluoro-4-pyridinyl)propan-1-one
CID 84660437
1-(4-bromo-2-fluorophenyl)-4,4-diethoxybutane-1,3-dione
CID 82967020

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone?
The IUPAC name of 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone (CID 118924355) is 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone.
What is the SMILES notation for 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone?
The canonical SMILES for 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone is CCOC(OCC)C(=O)c1cc(Br)ncc1F.
What is the InChIKey of 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone?
The InChIKey is HGFCRNWKATWDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3/c1-3-16-11(17-4-2)10(15)7-5-9(12)14-6-8(7)13/h5-6,11H,3-4H2,1-2H3.
What are the key properties of 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone?
1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone has a molecular weight of 306.13 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone is sourced from PubChem (CID 118924355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).