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

C15H13ClF3NO3 — CID 166268227

IUPAC1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2oc3ccccc3c2Cl)C1
InChIInChI=1S/C15H13ClF3NO3/c16-12-9-3-1-2-4-10(9)23-11(12)7-20-6-5-14(8-20,13(21)22)15(17,18)19/h1-4H,5-8H2,(H,21,22)
InChIKeyTVJJAZAHTSLSJI-UHFFFAOYSA-N
MW347.72 g/mol
LogP3.93
Rot. Bonds3

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

1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 166268227) has the molecular formula C15H13ClF3NO3 and a molecular weight of 347.72 g/mol. Its IUPAC name is 1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID166268227
Molecular FormulaC15H13ClF3NO3
Molecular Weight347.72 g/mol
Exact Mass347.05
IUPAC Name1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2oc3ccccc3c2Cl)C1
InChIInChI=1S/C15H13ClF3NO3/c16-12-9-3-1-2-4-10(9)23-11(12)7-20-6-5-14(8-20,13(21)22)15(17,18)19/h1-4H,5-8H2,(H,21,22)
InChIKeyTVJJAZAHTSLSJI-UHFFFAOYSA-N
XLogP3.93
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 166268227) is 1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2oc3ccccc3c2Cl)C1.
What is the InChIKey of 1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TVJJAZAHTSLSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO3/c16-12-9-3-1-2-4-10(9)23-11(12)7-20-6-5-14(8-20,13(21)22)15(17,18)19/h1-4H,5-8H2,(H,21,22).
What are the key properties of 1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 347.72 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-benzofuran-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166268227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).