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

C11H11BrF3NO2S — CID 63710718

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2sccc2Br)C1
InChIInChI=1S/C11H11BrF3NO2S/c12-7-1-4-19-8(7)5-16-3-2-10(6-16,9(17)18)11(13,14)15/h1,4H,2-3,5-6H2,(H,17,18)
InChIKeyXXKDITGUKURNNZ-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.35
Rot. Bonds3

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

1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710718) has the molecular formula C11H11BrF3NO2S and a molecular weight of 358.18 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710718
Molecular FormulaC11H11BrF3NO2S
Molecular Weight358.18 g/mol
Exact Mass356.96
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2sccc2Br)C1
InChIInChI=1S/C11H11BrF3NO2S/c12-7-1-4-19-8(7)5-16-3-2-10(6-16,9(17)18)11(13,14)15/h1,4H,2-3,5-6H2,(H,17,18)
InChIKeyXXKDITGUKURNNZ-UHFFFAOYSA-N
XLogP3.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710718) is 1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2sccc2Br)C1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XXKDITGUKURNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2S/c12-7-1-4-19-8(7)5-16-3-2-10(6-16,9(17)18)11(13,14)15/h1,4H,2-3,5-6H2,(H,17,18).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.18 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).