tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate

C14H13F4NO2 — CID 12896052

IUPACtert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(F)c(C(F)(F)F)c2ccccn12
InChIInChI=1S/C14H13F4NO2/c1-13(2,3)21-12(20)11-10(15)9(14(16,17)18)8-6-4-5-7-19(8)11/h4-7H,1-3H3
InChIKeySQOAECMTPUFGOK-UHFFFAOYSA-N
MW303.25 g/mol
LogP4.05
Rot. Bonds1

About tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate

tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate (PubChem CID 12896052) has the molecular formula C14H13F4NO2 and a molecular weight of 303.25 g/mol. Its IUPAC name is tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate
PubChem CID12896052
Molecular FormulaC14H13F4NO2
Molecular Weight303.25 g/mol
Exact Mass303.09
IUPAC Nametert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(F)c(C(F)(F)F)c2ccccn12
InChIInChI=1S/C14H13F4NO2/c1-13(2,3)21-12(20)11-10(15)9(14(16,17)18)8-6-4-5-7-19(8)11/h4-7H,1-3H3
InChIKeySQOAECMTPUFGOK-UHFFFAOYSA-N
XLogP4.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-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 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate?
The IUPAC name of tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate (CID 12896052) is tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate?
The canonical SMILES for tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate is CC(C)(C)OC(=O)c1c(F)c(C(F)(F)F)c2ccccn12.
What is the InChIKey of tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate?
The InChIKey is SQOAECMTPUFGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO2/c1-13(2,3)21-12(20)11-10(15)9(14(16,17)18)8-6-4-5-7-19(8)11/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate?
tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate has a molecular weight of 303.25 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-1-(trifluoromethyl)indolizine-3-carboxylate is sourced from PubChem (CID 12896052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).