3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one

C7H4BrClF3NO2 — CID 14665043

IUPAC3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one
SMILESO=c1[nH]cc(OC(F)(F)C(F)Cl)cc1Br
InChIInChI=1S/C7H4BrClF3NO2/c8-4-1-3(2-13-5(4)14)15-7(11,12)6(9)10/h1-2,6H,(H,13,14)
InChIKeyPYCXMBHFLPJEHN-UHFFFAOYSA-N
MW306.47 g/mol
LogP2.64
Rot. Bonds3

About 3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one

3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one (PubChem CID 14665043) has the molecular formula C7H4BrClF3NO2 and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one
PubChem CID14665043
Molecular FormulaC7H4BrClF3NO2
Molecular Weight306.47 g/mol
Exact Mass304.91
IUPAC Name3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one
SMILESO=c1[nH]cc(OC(F)(F)C(F)Cl)cc1Br
InChIInChI=1S/C7H4BrClF3NO2/c8-4-1-3(2-13-5(4)14)15-7(11,12)6(9)10/h1-2,6H,(H,13,14)
InChIKeyPYCXMBHFLPJEHN-UHFFFAOYSA-N
XLogP2.64
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Chloro-1,1,2-trifluoroethoxy)pyridin-2-ol
CID 14665039
3-Chloro-5-(2-chloro-1,1,2-trifluoroethoxy)pyridin-2-ol
CID 14665044
3-Bromo-5-trifluoromethoxy-pyridin-2-ol
CID 127264524

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one?
The IUPAC name of 3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one (CID 14665043) is 3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one.
What is the SMILES notation for 3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one?
The canonical SMILES for 3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one is O=c1[nH]cc(OC(F)(F)C(F)Cl)cc1Br.
What is the InChIKey of 3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one?
The InChIKey is PYCXMBHFLPJEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClF3NO2/c8-4-1-3(2-13-5(4)14)15-7(11,12)6(9)10/h1-2,6H,(H,13,14).
What are the key properties of 3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one?
3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one has a molecular weight of 306.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-chloro-1,1,2-trifluoroethoxy)-1H-pyridin-2-one is sourced from PubChem (CID 14665043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).