3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one

C8H9ClF2N2O — CID 165472400

IUPAC3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one
SMILESNc1cn(CCC(F)(F)Cl)ccc1=O
InChIInChI=1S/C8H9ClF2N2O/c9-8(10,11)2-4-13-3-1-7(14)6(12)5-13/h1,3,5H,2,4,12H2
InChIKeyVSPZQQLCVKHFKX-UHFFFAOYSA-N
MW222.62 g/mol
LogP1.65
Rot. Bonds3

About 3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one

3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one (PubChem CID 165472400) has the molecular formula C8H9ClF2N2O and a molecular weight of 222.62 g/mol. Its IUPAC name is 3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one.

Molecular Properties

Compound Name3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one
PubChem CID165472400
Molecular FormulaC8H9ClF2N2O
Molecular Weight222.62 g/mol
Exact Mass222.04
IUPAC Name3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one
SMILESNc1cn(CCC(F)(F)Cl)ccc1=O
InChIInChI=1S/C8H9ClF2N2O/c9-8(10,11)2-4-13-3-1-7(14)6(12)5-13/h1,3,5H,2,4,12H2
InChIKeyVSPZQQLCVKHFKX-UHFFFAOYSA-N
XLogP1.65
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.62
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one?
The IUPAC name of 3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one (CID 165472400) is 3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one.
What is the SMILES notation for 3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one?
The canonical SMILES for 3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one is Nc1cn(CCC(F)(F)Cl)ccc1=O.
What is the InChIKey of 3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one?
The InChIKey is VSPZQQLCVKHFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O/c9-8(10,11)2-4-13-3-1-7(14)6(12)5-13/h1,3,5H,2,4,12H2.
What are the key properties of 3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one?
3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one has a molecular weight of 222.62 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-chloro-3,3-difluoropropyl)pyridin-4-one is sourced from PubChem (CID 165472400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).