N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine

C13H9F4N5 — CID 157079623

IUPACN-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine
SMILESFc1cccc(C(F)(F)F)c1CNc1ncc2[nH]cnc2n1
InChIInChI=1S/C13H9F4N5/c14-9-3-1-2-8(13(15,16)17)7(9)4-18-12-19-5-10-11(22-12)21-6-20-10/h1-3,5-6H,4H2,(H2,18,19,20,21,22)
InChIKeyADJNOCXDKJLOJG-UHFFFAOYSA-N
MW311.24 g/mol
LogP3.12
Rot. Bonds3

About N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine

N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine (PubChem CID 157079623) has the molecular formula C13H9F4N5 and a molecular weight of 311.24 g/mol. Its IUPAC name is N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine.

Molecular Properties

Compound NameN-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine
PubChem CID157079623
Molecular FormulaC13H9F4N5
Molecular Weight311.24 g/mol
Exact Mass311.08
IUPAC NameN-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine
SMILESFc1cccc(C(F)(F)F)c1CNc1ncc2[nH]cnc2n1
InChIInChI=1S/C13H9F4N5/c14-9-3-1-2-8(13(15,16)17)7(9)4-18-12-19-5-10-11(22-12)21-6-20-10/h1-3,5-6H,4H2,(H2,18,19,20,21,22)
InChIKeyADJNOCXDKJLOJG-UHFFFAOYSA-N
XLogP3.12
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine?
The IUPAC name of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine (CID 157079623) is N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine.
What is the SMILES notation for N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine?
The canonical SMILES for N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine is Fc1cccc(C(F)(F)F)c1CNc1ncc2[nH]cnc2n1.
What is the InChIKey of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine?
The InChIKey is ADJNOCXDKJLOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N5/c14-9-3-1-2-8(13(15,16)17)7(9)4-18-12-19-5-10-11(22-12)21-6-20-10/h1-3,5-6H,4H2,(H2,18,19,20,21,22).
What are the key properties of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine?
N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine has a molecular weight of 311.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine is sourced from PubChem (CID 157079623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).