2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile

C8H6F3N3O — CID 107545983

IUPAC2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile
SMILESCC(Oc1nccc(C#N)n1)C(F)(F)F
InChIInChI=1S/C8H6F3N3O/c1-5(8(9,10)11)15-7-13-3-2-6(4-12)14-7/h2-3,5H,1H3
InChIKeyRXFAYHBQWVYSKQ-UHFFFAOYSA-N
MW217.15 g/mol
LogP1.68
Rot. Bonds2

About 2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile

2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile (PubChem CID 107545983) has the molecular formula C8H6F3N3O and a molecular weight of 217.15 g/mol. Its IUPAC name is 2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile
PubChem CID107545983
Molecular FormulaC8H6F3N3O
Molecular Weight217.15 g/mol
Exact Mass217.05
IUPAC Name2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile
SMILESCC(Oc1nccc(C#N)n1)C(F)(F)F
InChIInChI=1S/C8H6F3N3O/c1-5(8(9,10)11)15-7-13-3-2-6(4-12)14-7/h2-3,5H,1H3
InChIKeyRXFAYHBQWVYSKQ-UHFFFAOYSA-N
XLogP1.68
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile (CID 107545983) is 2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile is CC(Oc1nccc(C#N)n1)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile?
The InChIKey is RXFAYHBQWVYSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O/c1-5(8(9,10)11)15-7-13-3-2-6(4-12)14-7/h2-3,5H,1H3.
What are the key properties of 2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile?
2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile has a molecular weight of 217.15 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107545983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).