4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one

C12H7ClF6N2O — CID 11175362

IUPAC4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one
SMILESCc1ccn2c(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)nc2c1
InChIInChI=1S/C12H7ClF6N2O/c1-6-2-3-21-7(5-9(22)20-8(21)4-6)10(14,15)11(16,17)12(13,18)19/h2-5H,1H3
InChIKeyOTAXKPYVBKYEEP-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.56
Rot. Bonds3

About 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one

4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one (PubChem CID 11175362) has the molecular formula C12H7ClF6N2O and a molecular weight of 344.64 g/mol. Its IUPAC name is 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one
PubChem CID11175362
Molecular FormulaC12H7ClF6N2O
Molecular Weight344.64 g/mol
Exact Mass344.02
IUPAC Name4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one
SMILESCc1ccn2c(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)nc2c1
InChIInChI=1S/C12H7ClF6N2O/c1-6-2-3-21-7(5-9(22)20-8(21)4-6)10(14,15)11(16,17)12(13,18)19/h2-5H,1H3
InChIKeyOTAXKPYVBKYEEP-UHFFFAOYSA-N
XLogP3.56
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-8-methylpyrido[1,2-a]pyrimidin-2-one?
The IUPAC name of 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one (CID 11175362) is 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one.
What is the SMILES notation for 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one?
The canonical SMILES for 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one is Cc1ccn2c(C(F)(F)C(F)(F)C(F)(F)Cl)cc(=O)nc2c1.
What is the InChIKey of 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one?
The InChIKey is OTAXKPYVBKYEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF6N2O/c1-6-2-3-21-7(5-9(22)20-8(21)4-6)10(14,15)11(16,17)12(13,18)19/h2-5H,1H3.
What are the key properties of 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one?
4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one has a molecular weight of 344.64 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-8-methylpyrido[1,2-a]pyrimidin-2-one is sourced from PubChem (CID 11175362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).