2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one

C13H10F3N5O — CID 135440029

IUPAC2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(CC(F)(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C13H10F3N5O/c14-13(15,16)5-7-2-1-3-8(4-7)19-12-20-10-9(11(22)21-12)17-6-18-10/h1-4,6H,5H2,(H3,17,18,19,20,21,22)
InChIKeyLYMSMIVPXNLRNH-UHFFFAOYSA-N
MW309.25 g/mol
LogP2.49
Rot. Bonds3

About 2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one

2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one (PubChem CID 135440029) has the molecular formula C13H10F3N5O and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one
PubChem CID135440029
Molecular FormulaC13H10F3N5O
Molecular Weight309.25 g/mol
Exact Mass309.08
IUPAC Name2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(CC(F)(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C13H10F3N5O/c14-13(15,16)5-7-2-1-3-8(4-7)19-12-20-10-9(11(22)21-12)17-6-18-10/h1-4,6H,5H2,(H3,17,18,19,20,21,22)
InChIKeyLYMSMIVPXNLRNH-UHFFFAOYSA-N
XLogP2.49
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one (CID 135440029) is 2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one is O=c1[nH]c(Nc2cccc(CC(F)(F)F)c2)nc2nc[nH]c12.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one?
The InChIKey is LYMSMIVPXNLRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O/c14-13(15,16)5-7-2-1-3-8(4-7)19-12-20-10-9(11(22)21-12)17-6-18-10/h1-4,6H,5H2,(H3,17,18,19,20,21,22).
What are the key properties of 2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one?
2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one has a molecular weight of 309.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethyl)anilino]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135440029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).