tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate

C13H16F3N3O2 — CID 125454721

IUPACtert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-5-8(6-19)9-4-10(13(14,15)16)18-7-17-9/h4,7-8H,5-6H2,1-3H3
InChIKeyXSZXABDWMIAZHM-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate

tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate (PubChem CID 125454721) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate
PubChem CID125454721
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nametert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-5-8(6-19)9-4-10(13(14,15)16)18-7-17-9/h4,7-8H,5-6H2,1-3H3
InChIKeyXSZXABDWMIAZHM-UHFFFAOYSA-N
XLogP2.83
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate 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 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate (CID 125454721) is tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(C(F)(F)F)ncn2)C1.
What is the InChIKey of tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate?
The InChIKey is XSZXABDWMIAZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-5-8(6-19)9-4-10(13(14,15)16)18-7-17-9/h4,7-8H,5-6H2,1-3H3.
What are the key properties of tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate?
tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(trifluoromethyl)pyrimidin-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 125454721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).