propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate

C9H13F4NO2 — CID 177326472

IUPACpropan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(F)CC1C(F)(F)F
InChIInChI=1S/C9H13F4NO2/c1-5(2)16-8(15)14-4-6(10)3-7(14)9(11,12)13/h5-7H,3-4H2,1-2H3
InChIKeyGZOWWXXZQICKCQ-UHFFFAOYSA-N
MW243.20 g/mol
LogP2.51
Rot. Bonds1

About propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate

propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 177326472) has the molecular formula C9H13F4NO2 and a molecular weight of 243.20 g/mol. Its IUPAC name is propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID177326472
Molecular FormulaC9H13F4NO2
Molecular Weight243.20 g/mol
Exact Mass243.09
IUPAC Namepropan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(F)CC1C(F)(F)F
InChIInChI=1S/C9H13F4NO2/c1-5(2)16-8(15)14-4-6(10)3-7(14)9(11,12)13/h5-7H,3-4H2,1-2H3
InChIKeyGZOWWXXZQICKCQ-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-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 propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 177326472) is propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)OC(=O)N1CC(F)CC1C(F)(F)F.
What is the InChIKey of propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is GZOWWXXZQICKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4NO2/c1-5(2)16-8(15)14-4-6(10)3-7(14)9(11,12)13/h5-7H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 243.20 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177326472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).