tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile

C19H16F6N6O2 — CID 161284730

IUPACtert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile
SMILESCC(C)(C)OC(=O)C(C#N)c1nccc(C(F)(F)F)n1.N#CCc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3O2.C7H4F3N3/c1-11(2,3)20-10(19)7(6-16)9-17-5-4-8(18-9)12(13,14)15;8-7(9,10)5-2-4-12-6(13-5)1-3-11/h4-5,7H,1-3H3;2,4H,1H2
InChIKeyVFOGRMIQBFIPHU-UHFFFAOYSA-N
MW474.37 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile

tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile (PubChem CID 161284730) has the molecular formula C19H16F6N6O2 and a molecular weight of 474.37 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile
PubChem CID161284730
Molecular FormulaC19H16F6N6O2
Molecular Weight474.37 g/mol
Exact Mass474.12
IUPAC Nametert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile
SMILESCC(C)(C)OC(=O)C(C#N)c1nccc(C(F)(F)F)n1.N#CCc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N3O2.C7H4F3N3/c1-11(2,3)20-10(19)7(6-16)9-17-5-4-8(18-9)12(13,14)15;8-7(9,10)5-2-4-12-6(13-5)1-3-11/h4-5,7H,1-3H3;2,4H,1H2
InChIKeyVFOGRMIQBFIPHU-UHFFFAOYSA-N
XLogP4.01
TPSA125.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile (CID 161284730) is tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile is CC(C)(C)OC(=O)C(C#N)c1nccc(C(F)(F)F)n1.N#CCc1nccc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
The InChIKey is VFOGRMIQBFIPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2.C7H4F3N3/c1-11(2,3)20-10(19)7(6-16)9-17-5-4-8(18-9)12(13,14)15;8-7(9,10)5-2-4-12-6(13-5)1-3-11/h4-5,7H,1-3H3;2,4H,1H2.
What are the key properties of tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile?
tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile has a molecular weight of 474.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-[4-(trifluoromethyl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 161284730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).