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

C11H10Br2F3NO2S — CID 102845037

IUPAC1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cc(Br)c(Br)s2)C1
InChIInChI=1S/C11H10Br2F3NO2S/c12-7-3-6(20-8(7)13)4-17-2-1-10(5-17,9(18)19)11(14,15)16/h3H,1-2,4-5H2,(H,18,19)
InChIKeyIJJLSVZBBGSJAL-UHFFFAOYSA-N
MW437.08 g/mol
LogP4.11
Rot. Bonds3

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

1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 102845037) has the molecular formula C11H10Br2F3NO2S and a molecular weight of 437.08 g/mol. Its IUPAC name is 1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID102845037
Molecular FormulaC11H10Br2F3NO2S
Molecular Weight437.08 g/mol
Exact Mass434.88
IUPAC Name1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cc(Br)c(Br)s2)C1
InChIInChI=1S/C11H10Br2F3NO2S/c12-7-3-6(20-8(7)13)4-17-2-1-10(5-17,9(18)19)11(14,15)16/h3H,1-2,4-5H2,(H,18,19)
InChIKeyIJJLSVZBBGSJAL-UHFFFAOYSA-N
XLogP4.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.08
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 102845037) is 1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2cc(Br)c(Br)s2)C1.
What is the InChIKey of 1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IJJLSVZBBGSJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2F3NO2S/c12-7-3-6(20-8(7)13)4-17-2-1-10(5-17,9(18)19)11(14,15)16/h3H,1-2,4-5H2,(H,18,19).
What are the key properties of 1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 437.08 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dibromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102845037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).