9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine

C15H13F4N5 — CID 5271746

IUPAC9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1cccc(F)c1
InChIInChI=1S/C15H13F4N5/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(8-20-11)7-9-4-3-5-10(16)6-9/h3-6,8H,7H2,1-2H3
InChIKeyCKDHMZNJDLJJAS-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.10
Rot. Bonds3

About 9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine

9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 5271746) has the molecular formula C15H13F4N5 and a molecular weight of 339.30 g/mol. Its IUPAC name is 9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
PubChem CID5271746
Molecular FormulaC15H13F4N5
Molecular Weight339.30 g/mol
Exact Mass339.11
IUPAC Name9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
SMILESCN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1cccc(F)c1
InChIInChI=1S/C15H13F4N5/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(8-20-11)7-9-4-3-5-10(16)6-9/h3-6,8H,7H2,1-2H3
InChIKeyCKDHMZNJDLJJAS-UHFFFAOYSA-N
XLogP3.10
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine (CID 5271746) is 9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1cccc(F)c1.
What is the InChIKey of 9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is CKDHMZNJDLJJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N5/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(8-20-11)7-9-4-3-5-10(16)6-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine?
9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 339.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-fluorophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 5271746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).