tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine

C15H19F4NO2 — CID 174961978

IUPACtert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine
SMILESCC(C)(C)OC=O.Fc1ccc(F)c(C2CC(F)(F)CN2)c1
InChIInChI=1S/C10H9F4N.C5H10O2/c11-6-1-2-8(12)7(3-6)9-4-10(13,14)5-15-9;1-5(2,3)7-4-6/h1-3,9,15H,4-5H2;4H,1-3H3
InChIKeyOQLGMRZPQGNKSH-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine

tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine (PubChem CID 174961978) has the molecular formula C15H19F4NO2 and a molecular weight of 321.31 g/mol. Its IUPAC name is tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine.

Molecular Properties

Compound Nametert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine
PubChem CID174961978
Molecular FormulaC15H19F4NO2
Molecular Weight321.31 g/mol
Exact Mass321.14
IUPAC Nametert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine
SMILESCC(C)(C)OC=O.Fc1ccc(F)c(C2CC(F)(F)CN2)c1
InChIInChI=1S/C10H9F4N.C5H10O2/c11-6-1-2-8(12)7(3-6)9-4-10(13,14)5-15-9;1-5(2,3)7-4-6/h1-3,9,15H,4-5H2;4H,1-3H3
InChIKeyOQLGMRZPQGNKSH-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine?
The IUPAC name of tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine (CID 174961978) is tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine.
What is the SMILES notation for tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine?
The canonical SMILES for tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine is CC(C)(C)OC=O.Fc1ccc(F)c(C2CC(F)(F)CN2)c1.
What is the InChIKey of tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine?
The InChIKey is OQLGMRZPQGNKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N.C5H10O2/c11-6-1-2-8(12)7(3-6)9-4-10(13,14)5-15-9;1-5(2,3)7-4-6/h1-3,9,15H,4-5H2;4H,1-3H3.
What are the key properties of tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine?
tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine has a molecular weight of 321.31 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-(2,5-difluorophenyl)-4,4-difluoropyrrolidine is sourced from PubChem (CID 174961978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).