1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H13BrF3NO2S — CID 102845035

IUPAC1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1sc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C12H13BrF3NO2S/c1-7-9(13)4-8(20-7)5-17-3-2-11(6-17,10(18)19)12(14,15)16/h4H,2-3,5-6H2,1H3,(H,18,19)
InChIKeyPKVLPWTZRHLTHZ-UHFFFAOYSA-N
MW372.21 g/mol
LogP3.66
Rot. Bonds3

About 1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 102845035) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is 1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID102845035
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC Name1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1sc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C12H13BrF3NO2S/c1-7-9(13)4-8(20-7)5-17-3-2-11(6-17,10(18)19)12(14,15)16/h4H,2-3,5-6H2,1H3,(H,18,19)
InChIKeyPKVLPWTZRHLTHZ-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 102845035) is 1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1sc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PKVLPWTZRHLTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c1-7-9(13)4-8(20-7)5-17-3-2-11(6-17,10(18)19)12(14,15)16/h4H,2-3,5-6H2,1H3,(H,18,19).
What are the key properties of 1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 372.21 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102845035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).