1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one

C8H7BrF3NO — CID 63279616

IUPAC1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1CCBr
InChIInChI=1S/C8H7BrF3NO/c9-3-4-13-5-6(8(10,11)12)1-2-7(13)14/h1-2,5H,3-4H2
InChIKeyAQRDDXDXCNMPDG-UHFFFAOYSA-N
MW270.05 g/mol
LogP2.26
Rot. Bonds2

About 1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one

1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 63279616) has the molecular formula C8H7BrF3NO and a molecular weight of 270.05 g/mol. Its IUPAC name is 1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID63279616
Molecular FormulaC8H7BrF3NO
Molecular Weight270.05 g/mol
Exact Mass268.97
IUPAC Name1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1ccc(C(F)(F)F)cn1CCBr
InChIInChI=1S/C8H7BrF3NO/c9-3-4-13-5-6(8(10,11)12)1-2-7(13)14/h1-2,5H,3-4H2
InChIKeyAQRDDXDXCNMPDG-UHFFFAOYSA-N
XLogP2.26
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.05
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one (CID 63279616) is 1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one is O=c1ccc(C(F)(F)F)cn1CCBr.
What is the InChIKey of 1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is AQRDDXDXCNMPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO/c9-3-4-13-5-6(8(10,11)12)1-2-7(13)14/h1-2,5H,3-4H2.
What are the key properties of 1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one?
1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 270.05 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 63279616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).