4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one

C9H6ClF6NO — CID 10935260

IUPAC4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)[nH]1
InChIInChI=1S/C9H6ClF6NO/c1-4-2-5(3-6(18)17-4)7(11,12)8(13,14)9(10,15)16/h2-3H,1H3,(H,17,18)
InChIKeyROXQYQTZICDKLR-UHFFFAOYSA-N
MW293.59 g/mol
LogP3.24
Rot. Bonds3

About 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one

4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one (PubChem CID 10935260) has the molecular formula C9H6ClF6NO and a molecular weight of 293.59 g/mol. Its IUPAC name is 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one
PubChem CID10935260
Molecular FormulaC9H6ClF6NO
Molecular Weight293.59 g/mol
Exact Mass293.00
IUPAC Name4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)[nH]1
InChIInChI=1S/C9H6ClF6NO/c1-4-2-5(3-6(18)17-4)7(11,12)8(13,14)9(10,15)16/h2-3H,1H3,(H,17,18)
InChIKeyROXQYQTZICDKLR-UHFFFAOYSA-N
XLogP3.24
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one?
The IUPAC name of 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one (CID 10935260) is 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one is Cc1cc(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)[nH]1.
What is the InChIKey of 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one?
The InChIKey is ROXQYQTZICDKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF6NO/c1-4-2-5(3-6(18)17-4)7(11,12)8(13,14)9(10,15)16/h2-3H,1H3,(H,17,18).
What are the key properties of 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one?
4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one has a molecular weight of 293.59 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 10935260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).