tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane

C16H24F3NO2 — CID 160662010

IUPACtert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane
SMILESC.CC(C)(C)OC(=O)c1ccc(F)cc1.FC1(F)CCNC1
InChIInChI=1S/C11H13FO2.C4H7F2N.CH4/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;5-4(6)1-2-7-3-4;/h4-7H,1-3H3;7H,1-3H2;1H4
InChIKeyRLUJEFSAZUWYAL-UHFFFAOYSA-N
MW319.37 g/mol
LogP4.03
Rot. Bonds1

About tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane

tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane (PubChem CID 160662010) has the molecular formula C16H24F3NO2 and a molecular weight of 319.37 g/mol. Its IUPAC name is tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane.

Molecular Properties

Compound Nametert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane
PubChem CID160662010
Molecular FormulaC16H24F3NO2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane
SMILESC.CC(C)(C)OC(=O)c1ccc(F)cc1.FC1(F)CCNC1
InChIInChI=1S/C11H13FO2.C4H7F2N.CH4/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;5-4(6)1-2-7-3-4;/h4-7H,1-3H3;7H,1-3H2;1H4
InChIKeyRLUJEFSAZUWYAL-UHFFFAOYSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane?
The IUPAC name of tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane (CID 160662010) is tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane.
What is the SMILES notation for tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane?
The canonical SMILES for tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane is C.CC(C)(C)OC(=O)c1ccc(F)cc1.FC1(F)CCNC1.
What is the InChIKey of tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane?
The InChIKey is RLUJEFSAZUWYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2.C4H7F2N.CH4/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;5-4(6)1-2-7-3-4;/h4-7H,1-3H3;7H,1-3H2;1H4.
What are the key properties of tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane?
tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane has a molecular weight of 319.37 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluorobenzoate;3,3-difluoropyrrolidine;methane is sourced from PubChem (CID 160662010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).