2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine

C14H12F3N3O2 — CID 71112994

IUPAC2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine
SMILESCC1(C(F)(F)F)OCc2ccc(Oc3ncc(N)cn3)cc21
InChIInChI=1S/C14H12F3N3O2/c1-13(14(15,16)17)11-4-10(3-2-8(11)7-21-13)22-12-19-5-9(18)6-20-12/h2-6H,7,18H2,1H3
InChIKeyAYQGQGJEHRDMLK-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.16
Rot. Bonds2

About 2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine

2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine (PubChem CID 71112994) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine
PubChem CID71112994
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine
SMILESCC1(C(F)(F)F)OCc2ccc(Oc3ncc(N)cn3)cc21
InChIInChI=1S/C14H12F3N3O2/c1-13(14(15,16)17)11-4-10(3-2-8(11)7-21-13)22-12-19-5-9(18)6-20-12/h2-6H,7,18H2,1H3
InChIKeyAYQGQGJEHRDMLK-UHFFFAOYSA-N
XLogP3.16
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine?
The IUPAC name of 2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine (CID 71112994) is 2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine.
What is the SMILES notation for 2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine?
The canonical SMILES for 2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine is CC1(C(F)(F)F)OCc2ccc(Oc3ncc(N)cn3)cc21.
What is the InChIKey of 2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine?
The InChIKey is AYQGQGJEHRDMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-13(14(15,16)17)11-4-10(3-2-8(11)7-21-13)22-12-19-5-9(18)6-20-12/h2-6H,7,18H2,1H3.
What are the key properties of 2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine?
2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine has a molecular weight of 311.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-amine is sourced from PubChem (CID 71112994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).