3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one

C13H11ClFNO — CID 71425123

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]ccc(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H11ClFNO/c1-8-9(13(17)5-6-16-8)7-10-11(14)3-2-4-12(10)15/h2-6H,7H2,1H3,(H,16,17)
InChIKeyGSQSUZPBRNQWAT-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.07
Rot. Bonds2

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

3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one (PubChem CID 71425123) has the molecular formula C13H11ClFNO and a molecular weight of 251.69 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one
PubChem CID71425123
Molecular FormulaC13H11ClFNO
Molecular Weight251.69 g/mol
Exact Mass251.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]ccc(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H11ClFNO/c1-8-9(13(17)5-6-16-8)7-10-11(14)3-2-4-12(10)15/h2-6H,7H2,1H3,(H,16,17)
InChIKeyGSQSUZPBRNQWAT-UHFFFAOYSA-N
XLogP3.07
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one (CID 71425123) is 3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one is Cc1[nH]ccc(=O)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one?
The InChIKey is GSQSUZPBRNQWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO/c1-8-9(13(17)5-6-16-8)7-10-11(14)3-2-4-12(10)15/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one?
3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one has a molecular weight of 251.69 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 71425123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).