1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C22H15Br2F6N3O — CID 87302446

About 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 87302446) has the molecular formula C22H15Br2F6N3O and a molecular weight of 611.18 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 87302446
• Molecular Formula: C22H15Br2F6N3O
• Molecular Weight: 611.18 g/mol
• Exact Mass: 608.95
• IUPAC Name: 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: FC(F)(F)c1cccc(CBr)c1.O=c1n(Cc2cccc(C(F)(F)F)c2)nc2c(Br)cccn12
• InChI: InChI=1S/C14H9BrF3N3O.C8H6BrF3/c15-11-5-2-6-20-12(11)19-21(13(20)22)8-9-3-1-4-10(7-9)14(16,17)18;9-5-6-2-1-3-7(4-6)8(10,11)12/h1-7H,8H2;1-4H,5H2
• InChIKey: XRVDZUAXSPVVBI-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 39.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.18
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The IUPAC name of 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 87302446) is 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

What is the SMILES notation for 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The canonical SMILES for 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is FC(F)(F)c1cccc(CBr)c1.O=c1n(Cc2cccc(C(F)(F)F)c2)nc2c(Br)cccn12.

What is the InChIKey of 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The InChIKey is XRVDZUAXSPVVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3N3O.C8H6BrF3/c15-11-5-2-6-20-12(11)19-21(13(20)22)8-9-3-1-4-10(7-9)14(16,17)18;9-5-6-2-1-3-7(4-6)8(10,11)12/h1-7H,8H2;1-4H,5H2.

What are the key properties of 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 611.18 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 87302446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).