3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one

C13H8BrClF3NO — CID 58110739

IUPAC3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
SMILESCC(c1cc(F)c(F)c(F)c1)n1cc(Cl)cc(Br)c1=O
InChIInChI=1S/C13H8BrClF3NO/c1-6(7-2-10(16)12(18)11(17)3-7)19-5-8(15)4-9(14)13(19)20/h2-6H,1H3
InChIKeyQDVBBAIXAAGNND-UHFFFAOYSA-N
MW366.56 g/mol
LogP4.29
Rot. Bonds2

About 3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one

3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one (PubChem CID 58110739) has the molecular formula C13H8BrClF3NO and a molecular weight of 366.56 g/mol. Its IUPAC name is 3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
PubChem CID58110739
Molecular FormulaC13H8BrClF3NO
Molecular Weight366.56 g/mol
Exact Mass364.94
IUPAC Name3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
SMILESCC(c1cc(F)c(F)c(F)c1)n1cc(Cl)cc(Br)c1=O
InChIInChI=1S/C13H8BrClF3NO/c1-6(7-2-10(16)12(18)11(17)3-7)19-5-8(15)4-9(14)13(19)20/h2-6H,1H3
InChIKeyQDVBBAIXAAGNND-UHFFFAOYSA-N
XLogP4.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1-(2-fluorobenzyl)-2(1H)-pyridinone
CID 901046
2(1H)-Pyridinone,1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-
CID 45793147
1-(2-fluorobenzyl)-5-(trifluoromethyl)pyridin-2(1H)-one
CID 45838451
2(1H)-Pyridinone,1-(phenylmethyl)-5-(trifluoromethyl)-
CID 57398350
1-Benzyl-3-bromo-5-methyl-1,2-dihydropyridin-2-one
CID 84317757
1-(2-fluorobenzyl)pyridin-2(1H)-one
CID 664770
(S)-2-bromo-N-(4-fluorobenzyl)-N-(1,1,1-trifluoropropan-2-yl)acetamide
CID 118957276
1-[(3-Fluorophenyl)methyl]pyridin-2-one
CID 25644268
1-(4-Fluorobenzyl)-1h-pyridin-2-one
CID 45796144
1-[(4-Fluorophenyl)methyl]-4-methylpyridin-2-one
CID 60266191
5-Chloro-1-[(4-fluorophenyl)methyl]pyridin-2-one
CID 84314190
3-Bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyridin-2-one
CID 103040707

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?
The IUPAC name of 3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one (CID 58110739) is 3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?
The canonical SMILES for 3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one is CC(c1cc(F)c(F)c(F)c1)n1cc(Cl)cc(Br)c1=O.
What is the InChIKey of 3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?
The InChIKey is QDVBBAIXAAGNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF3NO/c1-6(7-2-10(16)12(18)11(17)3-7)19-5-8(15)4-9(14)13(19)20/h2-6H,1H3.
What are the key properties of 3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?
3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one has a molecular weight of 366.56 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one is sourced from PubChem (CID 58110739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).