tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate

C16H20BrF2NO2 — CID 169239133

IUPACtert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrF2NO2/c1-15(2,3)22-14(21)20-9-8-12(10-20)16(18,19)11-4-6-13(17)7-5-11/h4-7,12H,8-10H2,1-3H3
InChIKeyZWOCIEHGSLTREF-UHFFFAOYSA-N
MW376.24 g/mol
LogP4.80
Rot. Bonds2

About tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate (PubChem CID 169239133) has the molecular formula C16H20BrF2NO2 and a molecular weight of 376.24 g/mol. Its IUPAC name is tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate
PubChem CID169239133
Molecular FormulaC16H20BrF2NO2
Molecular Weight376.24 g/mol
Exact Mass375.06
IUPAC Nametert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrF2NO2/c1-15(2,3)22-14(21)20-9-8-12(10-20)16(18,19)11-4-6-13(17)7-5-11/h4-7,12H,8-10H2,1-3H3
InChIKeyZWOCIEHGSLTREF-UHFFFAOYSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate (CID 169239133) is tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(F)(F)c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZWOCIEHGSLTREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2NO2/c1-15(2,3)22-14(21)20-9-8-12(10-20)16(18,19)11-4-6-13(17)7-5-11/h4-7,12H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate has a molecular weight of 376.24 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169239133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).