4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one

C13H7ClF10N2O — CID 10670401

IUPAC4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)N2C=CC=CC2N1
InChIInChI=1S/C13H7ClF10N2O/c14-13(23,24)12(21,22)11(19,20)10(17,18)9(15,16)6-5-8(27)25-7-3-1-2-4-26(6)7/h1-5,7H,(H,25,27)
InChIKeyBZZLOIDUVXZJQT-UHFFFAOYSA-N
MW432.65 g/mol
LogP4.08
Rot. Bonds5

About 4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one

4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one (PubChem CID 10670401) has the molecular formula C13H7ClF10N2O and a molecular weight of 432.65 g/mol. Its IUPAC name is 4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one.

Molecular Properties

Compound Name4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one
PubChem CID10670401
Molecular FormulaC13H7ClF10N2O
Molecular Weight432.65 g/mol
Exact Mass432.01
IUPAC Name4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)N2C=CC=CC2N1
InChIInChI=1S/C13H7ClF10N2O/c14-13(23,24)12(21,22)11(19,20)10(17,18)9(15,16)6-5-8(27)25-7-3-1-2-4-26(6)7/h1-5,7H,(H,25,27)
InChIKeyBZZLOIDUVXZJQT-UHFFFAOYSA-N
XLogP4.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one?
The IUPAC name of 4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one (CID 10670401) is 4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one.
What is the SMILES notation for 4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one?
The canonical SMILES for 4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one is O=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)N2C=CC=CC2N1.
What is the InChIKey of 4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one?
The InChIKey is BZZLOIDUVXZJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF10N2O/c14-13(23,24)12(21,22)11(19,20)10(17,18)9(15,16)6-5-8(27)25-7-3-1-2-4-26(6)7/h1-5,7H,(H,25,27).
What are the key properties of 4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one?
4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one has a molecular weight of 432.65 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1,9a-dihydropyrido[1,2-a]pyrimidin-2-one is sourced from PubChem (CID 10670401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).