2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate

C13H13F3N4O4 — CID 175185298

IUPAC2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate
SMILESCn1c(=O)c2c(nc(/C=C/C(=O)OCC(F)(F)F)n2C)n(C)c1=O
InChIInChI=1S/C13H13F3N4O4/c1-18-7(4-5-8(21)24-6-13(14,15)16)17-10-9(18)11(22)20(3)12(23)19(10)2/h4-5H,6H2,1-3H3/b5-4+
InChIKeyQUBPXSIGSUKLPI-SNAWJCMRSA-N
MW346.27 g/mol
LogP0.09
Rot. Bonds3

About 2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate

2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate (PubChem CID 175185298) has the molecular formula C13H13F3N4O4 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate
PubChem CID175185298
Molecular FormulaC13H13F3N4O4
Molecular Weight346.27 g/mol
Exact Mass346.09
IUPAC Name2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate
SMILESCn1c(=O)c2c(nc(/C=C/C(=O)OCC(F)(F)F)n2C)n(C)c1=O
InChIInChI=1S/C13H13F3N4O4/c1-18-7(4-5-8(21)24-6-13(14,15)16)17-10-9(18)11(22)20(3)12(23)19(10)2/h4-5H,6H2,1-3H3/b5-4+
InChIKeyQUBPXSIGSUKLPI-SNAWJCMRSA-N
XLogP0.09
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate (CID 175185298) is 2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate is Cn1c(=O)c2c(nc(/C=C/C(=O)OCC(F)(F)F)n2C)n(C)c1=O.
What is the InChIKey of 2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate?
The InChIKey is QUBPXSIGSUKLPI-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13F3N4O4/c1-18-7(4-5-8(21)24-6-13(14,15)16)17-10-9(18)11(22)20(3)12(23)19(10)2/h4-5H,6H2,1-3H3/b5-4+.
What are the key properties of 2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate?
2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate has a molecular weight of 346.27 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate is sourced from PubChem (CID 175185298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).