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

C11H11BrF3NO2S — CID 63709452

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ccc(Br)s2)C1
InChIInChI=1S/C11H11BrF3NO2S/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)
InChIKeyJSVLOAPUEVARLU-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.35
Rot. Bonds3

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

1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709452) has the molecular formula C11H11BrF3NO2S and a molecular weight of 358.18 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709452
Molecular FormulaC11H11BrF3NO2S
Molecular Weight358.18 g/mol
Exact Mass356.96
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ccc(Br)s2)C1
InChIInChI=1S/C11H11BrF3NO2S/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)
InChIKeyJSVLOAPUEVARLU-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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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-3-ol
CID 103728565
1-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
1-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylpyrrolidine
CID 79037902
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126534
5-[(5-bromothiophen-2-yl)methyl]-5-azaspiro[2.4]heptane
CID 131000912
1-[(2-bromo-5-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708560
1-[(3-bromo-4-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 83233578
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105404636
1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 55166663
1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227073
1-(1,2-oxazol-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709463
1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708729

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709452) is 1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2ccc(Br)s2)C1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JSVLOAPUEVARLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2S/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-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(5-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-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).