4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol

C14H11F3N4O — CID 10357894

IUPAC4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol
SMILESCCc1nc(C(F)(F)F)nc2c1ncn2-c1ccc(O)cc1
InChIInChI=1S/C14H11F3N4O/c1-2-10-11-12(20-13(19-10)14(15,16)17)21(7-18-11)8-3-5-9(22)6-4-8/h3-7,22H,2H2,1H3
InChIKeyOHXOKJCALOFRRW-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.10
Rot. Bonds2

About 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol

4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol (PubChem CID 10357894) has the molecular formula C14H11F3N4O and a molecular weight of 308.26 g/mol. Its IUPAC name is 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol.

Molecular Properties

Compound Name4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol
PubChem CID10357894
Molecular FormulaC14H11F3N4O
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC Name4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol
SMILESCCc1nc(C(F)(F)F)nc2c1ncn2-c1ccc(O)cc1
InChIInChI=1S/C14H11F3N4O/c1-2-10-11-12(20-13(19-10)14(15,16)17)21(7-18-11)8-3-5-9(22)6-4-8/h3-7,22H,2H2,1H3
InChIKeyOHXOKJCALOFRRW-UHFFFAOYSA-N
XLogP3.10
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol?
The IUPAC name of 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol (CID 10357894) is 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol.
What is the SMILES notation for 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol?
The canonical SMILES for 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol is CCc1nc(C(F)(F)F)nc2c1ncn2-c1ccc(O)cc1.
What is the InChIKey of 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol?
The InChIKey is OHXOKJCALOFRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O/c1-2-10-11-12(20-13(19-10)14(15,16)17)21(7-18-11)8-3-5-9(22)6-4-8/h3-7,22H,2H2,1H3.
What are the key properties of 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol?
4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol has a molecular weight of 308.26 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenol is sourced from PubChem (CID 10357894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).