1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one

C13H9BrF3NO — CID 81319537

IUPAC1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1cccc(Br)c1
InChIInChI=1S/C13H9BrF3NO/c14-10-4-1-3-9(7-10)8-18-11(13(15,16)17)5-2-6-12(18)19/h1-7H,8H2
InChIKeyZMUXIJKBWOCVPS-UHFFFAOYSA-N
MW332.12 g/mol
LogP3.68
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one

1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81319537) has the molecular formula C13H9BrF3NO and a molecular weight of 332.12 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81319537
Molecular FormulaC13H9BrF3NO
Molecular Weight332.12 g/mol
Exact Mass330.98
IUPAC Name1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1cccc(Br)c1
InChIInChI=1S/C13H9BrF3NO/c14-10-4-1-3-9(7-10)8-18-11(13(15,16)17)5-2-6-12(18)19/h1-7H,8H2
InChIKeyZMUXIJKBWOCVPS-UHFFFAOYSA-N
XLogP3.68
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one (CID 81319537) is 1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is ZMUXIJKBWOCVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO/c14-10-4-1-3-9(7-10)8-18-11(13(15,16)17)5-2-6-12(18)19/h1-7H,8H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one?
1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 332.12 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81319537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).