3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one

C19H12BrF4NO2 — CID 11419350

IUPAC3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one
SMILESO=c1c(Br)c(OCc2ccc(F)c(F)c2F)ccn1Cc1cccc(F)c1
InChIInChI=1S/C19H12BrF4NO2/c20-16-15(27-10-12-4-5-14(22)18(24)17(12)23)6-7-25(19(16)26)9-11-2-1-3-13(21)8-11/h1-8H,9-10H2
InChIKeyKWCYFVAUNPVYIU-UHFFFAOYSA-N
MW442.21 g/mol
LogP4.79
Rot. Bonds5

About 3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one

3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one (PubChem CID 11419350) has the molecular formula C19H12BrF4NO2 and a molecular weight of 442.21 g/mol. Its IUPAC name is 3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one
PubChem CID11419350
Molecular FormulaC19H12BrF4NO2
Molecular Weight442.21 g/mol
Exact Mass441.00
IUPAC Name3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one
SMILESO=c1c(Br)c(OCc2ccc(F)c(F)c2F)ccn1Cc1cccc(F)c1
InChIInChI=1S/C19H12BrF4NO2/c20-16-15(27-10-12-4-5-14(22)18(24)17(12)23)6-7-25(19(16)26)9-11-2-1-3-13(21)8-11/h1-8H,9-10H2
InChIKeyKWCYFVAUNPVYIU-UHFFFAOYSA-N
XLogP4.79
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one?
The IUPAC name of 3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one (CID 11419350) is 3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one is O=c1c(Br)c(OCc2ccc(F)c(F)c2F)ccn1Cc1cccc(F)c1.
What is the InChIKey of 3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one?
The InChIKey is KWCYFVAUNPVYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF4NO2/c20-16-15(27-10-12-4-5-14(22)18(24)17(12)23)6-7-25(19(16)26)9-11-2-1-3-13(21)8-11/h1-8H,9-10H2.
What are the key properties of 3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one?
3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one has a molecular weight of 442.21 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3-fluorophenyl)methyl]-4-[(2,3,4-trifluorophenyl)methoxy]pyridin-2-one is sourced from PubChem (CID 11419350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).