9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine

C10H12F3N5O — CID 55215661

IUPAC9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCCOCC(F)(F)F
InChIInChI=1S/C10H12F3N5O/c11-10(12,13)4-19-3-1-2-18-6-17-7-8(14)15-5-16-9(7)18/h5-6H,1-4H2,(H2,14,15,16)
InChIKeyDFSJJUDHHKGRII-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.38
Rot. Bonds5

About 9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine

9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine (PubChem CID 55215661) has the molecular formula C10H12F3N5O and a molecular weight of 275.23 g/mol. Its IUPAC name is 9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine
PubChem CID55215661
Molecular FormulaC10H12F3N5O
Molecular Weight275.23 g/mol
Exact Mass275.10
IUPAC Name9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCCOCC(F)(F)F
InChIInChI=1S/C10H12F3N5O/c11-10(12,13)4-19-3-1-2-18-6-17-7-8(14)15-5-16-9(7)18/h5-6H,1-4H2,(H2,14,15,16)
InChIKeyDFSJJUDHHKGRII-UHFFFAOYSA-N
XLogP1.38
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine
CID 66425509
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
9-[2-[2-(dimethylamino)ethoxy]ethyl]purin-6-amine
CID 15334366
9-nonylpurin-6-amine
CID 3816519
9-(10-bromodecyl)purin-6-amine
CID 10831944
9-[3-(2-methylcyclohexyl)oxypropyl]purin-6-amine
CID 66424922
[3-[2-(6-aminopurin-9-yl)ethoxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 19349735
9-pent-4-ynylpurin-6-amine
CID 91098853
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
9-(2-cyclopentylethyl)purin-6-amine
CID 123505932
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine?
The IUPAC name of 9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine (CID 55215661) is 9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine.
What is the SMILES notation for 9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine?
The canonical SMILES for 9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine is Nc1ncnc2c1ncn2CCCOCC(F)(F)F.
What is the InChIKey of 9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine?
The InChIKey is DFSJJUDHHKGRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O/c11-10(12,13)4-19-3-1-2-18-6-17-7-8(14)15-5-16-9(7)18/h5-6H,1-4H2,(H2,14,15,16).
What are the key properties of 9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine?
9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine has a molecular weight of 275.23 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine is sourced from PubChem (CID 55215661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).