1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H11BrF3NO3 — CID 55227077

IUPAC1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ccc(Br)o2)C1
InChIInChI=1S/C11H11BrF3NO3/c12-8-2-1-7(19-8)5-16-4-3-10(6-16,9(17)18)11(13,14)15/h1-2H,3-6H2,(H,17,18)
InChIKeyQJACOIPTSIEJSA-UHFFFAOYSA-N
MW342.11 g/mol
LogP2.88
Rot. Bonds3

About 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55227077) has the molecular formula C11H11BrF3NO3 and a molecular weight of 342.11 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55227077
Molecular FormulaC11H11BrF3NO3
Molecular Weight342.11 g/mol
Exact Mass340.99
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ccc(Br)o2)C1
InChIInChI=1S/C11H11BrF3NO3/c12-8-2-1-7(19-8)5-16-4-3-10(6-16,9(17)18)11(13,14)15/h1-2H,3-6H2,(H,17,18)
InChIKeyQJACOIPTSIEJSA-UHFFFAOYSA-N
XLogP2.88
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55227077) is 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2ccc(Br)o2)C1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QJACOIPTSIEJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO3/c12-8-2-1-7(19-8)5-16-4-3-10(6-16,9(17)18)11(13,14)15/h1-2H,3-6H2,(H,17,18).
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 342.11 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55227077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).