tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate

C10H12F2N2O2 — CID 135394874

IUPACtert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate
SMILESCC(C)(C)OC(=O)C(F)(F)c1ncccn1
InChIInChI=1S/C10H12F2N2O2/c1-9(2,3)16-8(15)10(11,12)7-13-5-4-6-14-7/h4-6H,1-3H3
InChIKeyUEQWCOIHLXCVNK-UHFFFAOYSA-N
MW230.21 g/mol
LogP1.91
Rot. Bonds2

About tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate

tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate (PubChem CID 135394874) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate.

Molecular Properties

Compound Nametert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate
PubChem CID135394874
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Nametert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate
SMILESCC(C)(C)OC(=O)C(F)(F)c1ncccn1
InChIInChI=1S/C10H12F2N2O2/c1-9(2,3)16-8(15)10(11,12)7-13-5-4-6-14-7/h4-6H,1-3H3
InChIKeyUEQWCOIHLXCVNK-UHFFFAOYSA-N
XLogP1.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate?
The IUPAC name of tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate (CID 135394874) is tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate.
What is the SMILES notation for tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate?
The canonical SMILES for tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate is CC(C)(C)OC(=O)C(F)(F)c1ncccn1.
What is the InChIKey of tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate?
The InChIKey is UEQWCOIHLXCVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c1-9(2,3)16-8(15)10(11,12)7-13-5-4-6-14-7/h4-6H,1-3H3.
What are the key properties of tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate?
tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate has a molecular weight of 230.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-difluoro-2-pyrimidin-2-ylacetate is sourced from PubChem (CID 135394874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).