3-(3,3,3-trifluoropropyl)pyrimidin-4-one

C7H7F3N2O — CID 115696887

IUPAC3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1ccncn1CCC(F)(F)F
InChIInChI=1S/C7H7F3N2O/c8-7(9,10)2-4-12-5-11-3-1-6(12)13/h1,3,5H,2,4H2
InChIKeyHGKZVXUIESDUIQ-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.20
Rot. Bonds2

About 3-(3,3,3-trifluoropropyl)pyrimidin-4-one

3-(3,3,3-trifluoropropyl)pyrimidin-4-one (PubChem CID 115696887) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropyl)pyrimidin-4-one
PubChem CID115696887
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1ccncn1CCC(F)(F)F
InChIInChI=1S/C7H7F3N2O/c8-7(9,10)2-4-12-5-11-3-1-6(12)13/h1,3,5H,2,4H2
InChIKeyHGKZVXUIESDUIQ-UHFFFAOYSA-N
XLogP1.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-Oxo-1,6-dihydropyrimidin-1-yl)acetonitrile
CID 45087635
3-(1,1,2,2,2-Pentafluoroethyl)pyrimidin-4-one
CID 21570736
3-(Trifluoromethyl)pyrimidin-4-one
CID 21621534
1-(Trifluoromethyl)pyrimidin-4-one
CID 142545405
3-Ethenyl-2-(fluoromethyl)pyrimidin-4-one
CID 159542129
3-Ethenyl-2-(trifluoromethyl)pyrimidin-4-one
CID 159918283
3-Ethenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 161913525
3-(1,1-Difluoroethyl)pyrimidin-4-one
CID 174957255
3-Ethylpyrimidin-4-one
CID 303829
2-(5-Fluoro-6-oxopyrimidin-1(6H)-yl)acetonitrile
CID 45090563
Trifluoro-[(6-oxopyrimidin-1-yl)methyl]boranuide
CID 63794040
3-(2,2-Difluoroethyl)-5-iodopyrimidin-4-one
CID 66308633

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The IUPAC name of 3-(3,3,3-trifluoropropyl)pyrimidin-4-one (CID 115696887) is 3-(3,3,3-trifluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The canonical SMILES for 3-(3,3,3-trifluoropropyl)pyrimidin-4-one is O=c1ccncn1CCC(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The InChIKey is HGKZVXUIESDUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c8-7(9,10)2-4-12-5-11-3-1-6(12)13/h1,3,5H,2,4H2.
What are the key properties of 3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
3-(3,3,3-trifluoropropyl)pyrimidin-4-one has a molecular weight of 192.14 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 115696887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).