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

C17H14ClF6N5O2 — CID 159300672

IUPACtert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)OC(=O)C(C#N)c1nccc(C(F)(F)F)n1.FC(F)(F)c1ccnc(Cl)n1
InChIInChI=1S/C12H12F3N3O2.C5H2ClF3N2/c1-11(2,3)20-10(19)7(6-16)9-17-5-4-8(18-9)12(13,14)15;6-4-10-2-1-3(11-4)5(7,8)9/h4-5,7H,1-3H3;1-2H
InChIKeyLBHFYNFFVWRDEJ-UHFFFAOYSA-N
MW469.77 g/mol
LogP4.59
Rot. Bonds2

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

tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine (PubChem CID 159300672) has the molecular formula C17H14ClF6N5O2 and a molecular weight of 469.77 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine
PubChem CID159300672
Molecular FormulaC17H14ClF6N5O2
Molecular Weight469.77 g/mol
Exact Mass469.07
IUPAC Nametert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine
SMILESCC(C)(C)OC(=O)C(C#N)c1nccc(C(F)(F)F)n1.FC(F)(F)c1ccnc(Cl)n1
InChIInChI=1S/C12H12F3N3O2.C5H2ClF3N2/c1-11(2,3)20-10(19)7(6-16)9-17-5-4-8(18-9)12(13,14)15;6-4-10-2-1-3(11-4)5(7,8)9/h4-5,7H,1-3H3;1-2H
InChIKeyLBHFYNFFVWRDEJ-UHFFFAOYSA-N
XLogP4.59
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.77
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-(2-chloropyrimidin-4-yl)-2-cyanoacetate
CID 122714783
tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate
CID 53419948
tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate
CID 67960619
tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate
CID 171366741
tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate
CID 121014992
tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
CID 102590069
tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate
CID 168931987
tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate
CID 122163837
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
ethyl 2-(2-chloropyrimidin-4-yl)-2-methylpropanoate
CID 88573880
tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate
CID 67959271
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine?
The IUPAC name of tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine (CID 159300672) is tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine is CC(C)(C)OC(=O)C(C#N)c1nccc(C(F)(F)F)n1.FC(F)(F)c1ccnc(Cl)n1.
What is the InChIKey of tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine?
The InChIKey is LBHFYNFFVWRDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2.C5H2ClF3N2/c1-11(2,3)20-10(19)7(6-16)9-17-5-4-8(18-9)12(13,14)15;6-4-10-2-1-3(11-4)5(7,8)9/h4-5,7H,1-3H3;1-2H.
What are the key properties of tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine?
tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine has a molecular weight of 469.77 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159300672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).