tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate

C11H15FN2O2 — CID 160974651

IUPACtert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nccc(CF)n1
InChIInChI=1S/C11H15FN2O2/c1-11(2,3)16-10(15)6-9-13-5-4-8(7-12)14-9/h4-5H,6-7H2,1-3H3
InChIKeySYRWATHAIFPVFR-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.83
Rot. Bonds3

About tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate

tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate (PubChem CID 160974651) has the molecular formula C11H15FN2O2 and a molecular weight of 226.25 g/mol. Its IUPAC name is tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate
PubChem CID160974651
Molecular FormulaC11H15FN2O2
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Nametert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1nccc(CF)n1
InChIInChI=1S/C11H15FN2O2/c1-11(2,3)16-10(15)6-9-13-5-4-8(7-12)14-9/h4-5H,6-7H2,1-3H3
InChIKeySYRWATHAIFPVFR-UHFFFAOYSA-N
XLogP1.83
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate (CID 160974651) is tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate is CC(C)(C)OC(=O)Cc1nccc(CF)n1.
What is the InChIKey of tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate?
The InChIKey is SYRWATHAIFPVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2/c1-11(2,3)16-10(15)6-9-13-5-4-8(7-12)14-9/h4-5H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate?
tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate has a molecular weight of 226.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(fluoromethyl)pyrimidin-2-yl]acetate is sourced from PubChem (CID 160974651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).