3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid

C15H11F3N4O2 — CID 10404737

IUPAC3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid
SMILESCCc1nc(C(F)(F)F)nc2c1ncn2-c1cccc(C(=O)O)c1
InChIInChI=1S/C15H11F3N4O2/c1-2-10-11-12(21-14(20-10)15(16,17)18)22(7-19-11)9-5-3-4-8(6-9)13(23)24/h3-7H,2H2,1H3,(H,23,24)
InChIKeyOHYDYCXOCHVGLS-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.09
Rot. Bonds3

About 3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid

3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid (PubChem CID 10404737) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is 3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid
PubChem CID10404737
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Name3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid
SMILESCCc1nc(C(F)(F)F)nc2c1ncn2-c1cccc(C(=O)O)c1
InChIInChI=1S/C15H11F3N4O2/c1-2-10-11-12(21-14(20-10)15(16,17)18)22(7-19-11)9-5-3-4-8(6-9)13(23)24/h3-7H,2H2,1H3,(H,23,24)
InChIKeyOHYDYCXOCHVGLS-UHFFFAOYSA-N
XLogP3.09
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid?
The IUPAC name of 3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid (CID 10404737) is 3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid.
What is the SMILES notation for 3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid?
The canonical SMILES for 3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid is CCc1nc(C(F)(F)F)nc2c1ncn2-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid?
The InChIKey is OHYDYCXOCHVGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c1-2-10-11-12(21-14(20-10)15(16,17)18)22(7-19-11)9-5-3-4-8(6-9)13(23)24/h3-7H,2H2,1H3,(H,23,24).
What are the key properties of 3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid?
3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid has a molecular weight of 336.27 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]benzoic acid is sourced from PubChem (CID 10404737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).