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

C12H10ClFN2O — CID 82992789

IUPAC3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one
SMILESNc1cn(Cc2ccc(F)cc2Cl)ccc1=O
InChIInChI=1S/C12H10ClFN2O/c13-10-5-9(14)2-1-8(10)6-16-4-3-12(17)11(15)7-16/h1-5,7H,6,15H2
InChIKeyKLFYTRWVAILHDE-UHFFFAOYSA-N
MW252.68 g/mol
LogP2.27
Rot. Bonds2

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

3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one (PubChem CID 82992789) has the molecular formula C12H10ClFN2O and a molecular weight of 252.68 g/mol. Its IUPAC name is 3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one.

Molecular Properties

Compound Name3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one
PubChem CID82992789
Molecular FormulaC12H10ClFN2O
Molecular Weight252.68 g/mol
Exact Mass252.05
IUPAC Name3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one
SMILESNc1cn(Cc2ccc(F)cc2Cl)ccc1=O
InChIInChI=1S/C12H10ClFN2O/c13-10-5-9(14)2-1-8(10)6-16-4-3-12(17)11(15)7-16/h1-5,7H,6,15H2
InChIKeyKLFYTRWVAILHDE-UHFFFAOYSA-N
XLogP2.27
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one?
The IUPAC name of 3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one (CID 82992789) is 3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one.
What is the SMILES notation for 3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one?
The canonical SMILES for 3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one is Nc1cn(Cc2ccc(F)cc2Cl)ccc1=O.
What is the InChIKey of 3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one?
The InChIKey is KLFYTRWVAILHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O/c13-10-5-9(14)2-1-8(10)6-16-4-3-12(17)11(15)7-16/h1-5,7H,6,15H2.
What are the key properties of 3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one?
3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one has a molecular weight of 252.68 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-4-one is sourced from PubChem (CID 82992789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).