9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine

C15H14F3N5 — CID 5271722

IUPAC9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C15H14F3N5/c1-22(2)12-11-13(21-14(20-12)15(16,17)18)23(9-19-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyUHHZFFCYTMOYLZ-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.96
Rot. Bonds3

About 9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine

9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271722) has the molecular formula C15H14F3N5 and a molecular weight of 321.31 g/mol. Its IUPAC name is 9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
PubChem CID5271722
Molecular FormulaC15H14F3N5
Molecular Weight321.31 g/mol
Exact Mass321.12
IUPAC Name9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C15H14F3N5/c1-22(2)12-11-13(21-14(20-12)15(16,17)18)23(9-19-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyUHHZFFCYTMOYLZ-UHFFFAOYSA-N
XLogP2.96
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (CID 5271722) is 9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is UHHZFFCYTMOYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5/c1-22(2)12-11-13(21-14(20-12)15(16,17)18)23(9-19-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 321.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).