5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C12H11ClF3NO2 — CID 117117066

IUPAC5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(Cl)cc2C(F)(F)F)C1
InChIInChI=1S/C12H11ClF3NO2/c13-7-1-2-8(9(4-7)12(14,15)16)10-3-6(5-17-10)11(18)19/h1-2,4,6,10,17H,3,5H2,(H,18,19)
InChIKeyKXIHXQHYFOMQKV-UHFFFAOYSA-N
MW293.67 g/mol
LogP3.09
Rot. Bonds2

About 5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117117066) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is 5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117117066
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Name5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(Cl)cc2C(F)(F)F)C1
InChIInChI=1S/C12H11ClF3NO2/c13-7-1-2-8(9(4-7)12(14,15)16)10-3-6(5-17-10)11(18)19/h1-2,4,6,10,17H,3,5H2,(H,18,19)
InChIKeyKXIHXQHYFOMQKV-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117361084
5-(5-chloro-2-cyclobutyloxyphenyl)pyrrolidine-3-carboxylic acid
CID 117476462
5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117408913
5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117441288
5-(2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117326291
5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117445079
5-(4-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390681
5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117463496
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
CID 117455989
5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117397530
5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid
CID 117395835
5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid
CID 117471138

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 117117066) is 5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccc(Cl)cc2C(F)(F)F)C1.
What is the InChIKey of 5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KXIHXQHYFOMQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c13-7-1-2-8(9(4-7)12(14,15)16)10-3-6(5-17-10)11(18)19/h1-2,4,6,10,17H,3,5H2,(H,18,19).
What are the key properties of 5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 293.67 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117117066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).