2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone

C10H10BrF2NO2 — CID 177213923

IUPAC2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone
SMILESO=C(CBr)c1cccnc1COCC(F)F
InChIInChI=1S/C10H10BrF2NO2/c11-4-9(15)7-2-1-3-14-8(7)5-16-6-10(12)13/h1-3,10H,4-6H2
InChIKeySPERQKQJHWTZFF-UHFFFAOYSA-N
MW294.10 g/mol
LogP2.44
Rot. Bonds6

About 2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone

2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone (PubChem CID 177213923) has the molecular formula C10H10BrF2NO2 and a molecular weight of 294.10 g/mol. Its IUPAC name is 2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone
PubChem CID177213923
Molecular FormulaC10H10BrF2NO2
Molecular Weight294.10 g/mol
Exact Mass292.99
IUPAC Name2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone
SMILESO=C(CBr)c1cccnc1COCC(F)F
InChIInChI=1S/C10H10BrF2NO2/c11-4-9(15)7-2-1-3-14-8(7)5-16-6-10(12)13/h1-3,10H,4-6H2
InChIKeySPERQKQJHWTZFF-UHFFFAOYSA-N
XLogP2.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone?
The IUPAC name of 2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone (CID 177213923) is 2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone is O=C(CBr)c1cccnc1COCC(F)F.
What is the InChIKey of 2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone?
The InChIKey is SPERQKQJHWTZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO2/c11-4-9(15)7-2-1-3-14-8(7)5-16-6-10(12)13/h1-3,10H,4-6H2.
What are the key properties of 2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone?
2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone has a molecular weight of 294.10 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(2,2-difluoroethoxymethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 177213923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).