2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C15H17F3N4 — CID 11243830

IUPAC2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1ncc(CC(C#N)(C#N)CCC(F)(F)F)cn1
InChIInChI=1S/C15H17F3N4/c1-13(2,3)12-21-7-11(8-22-12)6-14(9-19,10-20)4-5-15(16,17)18/h7-8H,4-6H2,1-3H3
InChIKeyBZHHIIARCYIGQC-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.69
Rot. Bonds4

About 2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 11243830) has the molecular formula C15H17F3N4 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID11243830
Molecular FormulaC15H17F3N4
Molecular Weight310.32 g/mol
Exact Mass310.14
IUPAC Name2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1ncc(CC(C#N)(C#N)CCC(F)(F)F)cn1
InChIInChI=1S/C15H17F3N4/c1-13(2,3)12-21-7-11(8-22-12)6-14(9-19,10-20)4-5-15(16,17)18/h7-8H,4-6H2,1-3H3
InChIKeyBZHHIIARCYIGQC-UHFFFAOYSA-N
XLogP3.69
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 11243830) is 2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)(C)c1ncc(CC(C#N)(C#N)CCC(F)(F)F)cn1.
What is the InChIKey of 2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is BZHHIIARCYIGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4/c1-13(2,3)12-21-7-11(8-22-12)6-14(9-19,10-20)4-5-15(16,17)18/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 310.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 11243830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).