1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one

C8H10F3N3O — CID 62564670

IUPAC1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one
SMILESO=c1ncccn1CCNCC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)6-12-3-5-14-4-1-2-13-7(14)15/h1-2,4,12H,3,5-6H2
InChIKeyCIGRUFCBOPZAGD-UHFFFAOYSA-N
MW221.18 g/mol
LogP0.40
Rot. Bonds4

About 1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one

1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one (PubChem CID 62564670) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one
PubChem CID62564670
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one
SMILESO=c1ncccn1CCNCC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c9-8(10,11)6-12-3-5-14-4-1-2-13-7(14)15/h1-2,4,12H,3,5-6H2
InChIKeyCIGRUFCBOPZAGD-UHFFFAOYSA-N
XLogP0.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one (CID 62564670) is 1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one is O=c1ncccn1CCNCC(F)(F)F.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one?
The InChIKey is CIGRUFCBOPZAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c9-8(10,11)6-12-3-5-14-4-1-2-13-7(14)15/h1-2,4,12H,3,5-6H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one?
1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one has a molecular weight of 221.18 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-2-one is sourced from PubChem (CID 62564670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).