tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C16H19F4NO3 — CID 24902559

IUPACtert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2F)C1
InChIInChI=1S/C16H19F4NO3/c1-15(2,3)24-14(22)21-7-6-11(9-21)23-13-8-10(16(18,19)20)4-5-12(13)17/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyBUFIXEQIHIWWLM-UHFFFAOYSA-N
MW349.32 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 24902559) has the molecular formula C16H19F4NO3 and a molecular weight of 349.32 g/mol. Its IUPAC name is tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID24902559
Molecular FormulaC16H19F4NO3
Molecular Weight349.32 g/mol
Exact Mass349.13
IUPAC Nametert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2F)C1
InChIInChI=1S/C16H19F4NO3/c1-15(2,3)24-14(22)21-7-6-11(9-21)23-13-8-10(16(18,19)20)4-5-12(13)17/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyBUFIXEQIHIWWLM-UHFFFAOYSA-N
XLogP4.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 24902559) is tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2F)C1.
What is the InChIKey of tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is BUFIXEQIHIWWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO3/c1-15(2,3)24-14(22)21-7-6-11(9-21)23-13-8-10(16(18,19)20)4-5-12(13)17/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 349.32 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24902559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).