1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C19H17BrF3NO2 — CID 3990052

IUPAC1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Br)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H17BrF3NO2/c20-13-6-3-5-12(11-13)17(24-10-4-9-16(24)18(25)26)14-7-1-2-8-15(14)19(21,22)23/h1-3,5-8,11,16-17H,4,9-10H2,(H,25,26)
InChIKeyWLCSEZSXZAQOGO-UHFFFAOYSA-N
MW428.25 g/mol
LogP5.11
Rot. Bonds4

About 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3990052) has the molecular formula C19H17BrF3NO2 and a molecular weight of 428.25 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID3990052
Molecular FormulaC19H17BrF3NO2
Molecular Weight428.25 g/mol
Exact Mass427.04
IUPAC Name1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1cccc(Br)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H17BrF3NO2/c20-13-6-3-5-12(11-13)17(24-10-4-9-16(24)18(25)26)14-7-1-2-8-15(14)19(21,22)23/h1-3,5-8,11,16-17H,4,9-10H2,(H,25,26)
InChIKeyWLCSEZSXZAQOGO-UHFFFAOYSA-N
XLogP5.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.25
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 3990052) is 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1cccc(Br)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WLCSEZSXZAQOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3NO2/c20-13-6-3-5-12(11-13)17(24-10-4-9-16(24)18(25)26)14-7-1-2-8-15(14)19(21,22)23/h1-3,5-8,11,16-17H,4,9-10H2,(H,25,26).
What are the key properties of 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 428.25 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3990052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).