methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

C13H13BrF3NO2 — CID 65483438

IUPACmethyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c1-20-12(19)11-3-2-6-18(11)10-5-4-8(14)7-9(10)13(15,16)17/h4-5,7,11H,2-3,6H2,1H3
InChIKeyILBUDYUADWTUST-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.61
Rot. Bonds2

About methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (PubChem CID 65483438) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
PubChem CID65483438
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Namemethyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c1-20-12(19)11-3-2-6-18(11)10-5-4-8(14)7-9(10)13(15,16)17/h4-5,7,11H,2-3,6H2,1H3
InChIKeyILBUDYUADWTUST-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (CID 65483438) is methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is ILBUDYUADWTUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-20-12(19)11-3-2-6-18(11)10-5-4-8(14)7-9(10)13(15,16)17/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 352.15 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 65483438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).