3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile

C15H12F3N3O — CID 130395939

IUPAC3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile
SMILESCC(C)c1nc(Oc2cccc(C#N)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H12F3N3O/c1-9(2)14-20-12(15(16,17)18)7-13(21-14)22-11-5-3-4-10(6-11)8-19/h3-7,9H,1-2H3
InChIKeyJQCCZRBMERVODC-UHFFFAOYSA-N
MW307.28 g/mol
LogP4.28
Rot. Bonds3

About 3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile

3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile (PubChem CID 130395939) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile
PubChem CID130395939
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile
SMILESCC(C)c1nc(Oc2cccc(C#N)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H12F3N3O/c1-9(2)14-20-12(15(16,17)18)7-13(21-14)22-11-5-3-4-10(6-11)8-19/h3-7,9H,1-2H3
InChIKeyJQCCZRBMERVODC-UHFFFAOYSA-N
XLogP4.28
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile (CID 130395939) is 3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile is CC(C)c1nc(Oc2cccc(C#N)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is JQCCZRBMERVODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c1-9(2)14-20-12(15(16,17)18)7-13(21-14)22-11-5-3-4-10(6-11)8-19/h3-7,9H,1-2H3.
What are the key properties of 3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile?
3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 307.28 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 130395939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).