7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

C8H6F3N3O — CID 138608380

IUPAC7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1ccn2CC(F)(F)F
InChIInChI=1S/C8H6F3N3O/c9-8(10,11)3-14-2-1-5-6(14)12-4-13-7(5)15/h1-2,4H,3H2,(H,12,13,15)
InChIKeyGNAQYNDTTXMJTQ-UHFFFAOYSA-N
MW217.15 g/mol
LogP1.29
Rot. Bonds1

About 7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138608380) has the molecular formula C8H6F3N3O and a molecular weight of 217.15 g/mol. Its IUPAC name is 7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138608380
Molecular FormulaC8H6F3N3O
Molecular Weight217.15 g/mol
Exact Mass217.05
IUPAC Name7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1ccn2CC(F)(F)F
InChIInChI=1S/C8H6F3N3O/c9-8(10,11)3-14-2-1-5-6(14)12-4-13-7(5)15/h1-2,4H,3H2,(H,12,13,15)
InChIKeyGNAQYNDTTXMJTQ-UHFFFAOYSA-N
XLogP1.29
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 138608380) is 7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1ccn2CC(F)(F)F.
What is the InChIKey of 7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is GNAQYNDTTXMJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O/c9-8(10,11)3-14-2-1-5-6(14)12-4-13-7(5)15/h1-2,4H,3H2,(H,12,13,15).
What are the key properties of 7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 217.15 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2,2-trifluoroethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).