3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one

C14H9BrClF4NO — CID 15457065

IUPAC3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCn1c(C(F)(F)F)ccc(-c2cc(CBr)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H9BrClF4NO/c1-21-12(14(18,19)20)3-2-8(13(21)22)9-4-7(6-15)10(16)5-11(9)17/h2-5H,6H2,1H3
InChIKeyFZXCCGAPZDFJJQ-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.76
Rot. Bonds2

About 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one

3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (PubChem CID 15457065) has the molecular formula C14H9BrClF4NO and a molecular weight of 398.58 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
PubChem CID15457065
Molecular FormulaC14H9BrClF4NO
Molecular Weight398.58 g/mol
Exact Mass396.95
IUPAC Name3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
SMILESCn1c(C(F)(F)F)ccc(-c2cc(CBr)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H9BrClF4NO/c1-21-12(14(18,19)20)3-2-8(13(21)22)9-4-7(6-15)10(16)5-11(9)17/h2-5H,6H2,1H3
InChIKeyFZXCCGAPZDFJJQ-UHFFFAOYSA-N
XLogP4.76
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one (CID 15457065) is 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is Cn1c(C(F)(F)F)ccc(-c2cc(CBr)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is FZXCCGAPZDFJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF4NO/c1-21-12(14(18,19)20)3-2-8(13(21)22)9-4-7(6-15)10(16)5-11(9)17/h2-5H,6H2,1H3.
What are the key properties of 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one?
3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 398.58 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 15457065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).