N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine

C15H14F3N5O — CID 47984131

IUPACN-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H14F3N5O/c1-9(23-14-12-13(20-7-19-12)21-8-22-14)10-2-4-11(5-3-10)24-6-15(16,17)18/h2-5,7-9H,6H2,1H3,(H2,19,20,21,22,23)
InChIKeyKXVAZQGELNGOBA-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.47
Rot. Bonds5

About N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine

N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine (PubChem CID 47984131) has the molecular formula C15H14F3N5O and a molecular weight of 337.31 g/mol. Its IUPAC name is N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine
PubChem CID47984131
Molecular FormulaC15H14F3N5O
Molecular Weight337.31 g/mol
Exact Mass337.12
IUPAC NameN-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H14F3N5O/c1-9(23-14-12-13(20-7-19-12)21-8-22-14)10-2-4-11(5-3-10)24-6-15(16,17)18/h2-5,7-9H,6H2,1H3,(H2,19,20,21,22,23)
InChIKeyKXVAZQGELNGOBA-UHFFFAOYSA-N
XLogP3.47
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 47984115
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine
CID 94145841
N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine
CID 94432733
N-[(2S)-1-methoxypropan-2-yl]-7H-purin-6-amine
CID 40514758
2-chloro-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyridin-4-amine
CID 133373348
N-but-3-yn-2-yl-7H-purin-6-amine
CID 114417890
2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697597
6-fluoro-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyridin-2-amine
CID 133274740
N-[1-[3-phenyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine
CID 70980277
N-(3-ethyl-2,4-dimethylpentan-3-yl)-7H-purin-6-amine
CID 131972661
N-[(4-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 61397737

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine (CID 47984131) is N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is KXVAZQGELNGOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O/c1-9(23-14-12-13(20-7-19-12)21-8-22-14)10-2-4-11(5-3-10)24-6-15(16,17)18/h2-5,7-9H,6H2,1H3,(H2,19,20,21,22,23).
What are the key properties of N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine?
N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 337.31 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 47984131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).