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

C12H12ClF2NO2 — CID 117441288

IUPAC5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc(Cl)c2C(F)F)C1
InChIInChI=1S/C12H12ClF2NO2/c13-8-3-1-2-7(10(8)11(14)15)9-4-6(5-16-9)12(17)18/h1-3,6,9,11,16H,4-5H2,(H,17,18)
InChIKeyUWROZGXBGGLSPK-UHFFFAOYSA-N
MW275.68 g/mol
LogP3.01
Rot. Bonds3

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

5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117441288) has the molecular formula C12H12ClF2NO2 and a molecular weight of 275.68 g/mol. Its IUPAC name is 5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117441288
Molecular FormulaC12H12ClF2NO2
Molecular Weight275.68 g/mol
Exact Mass275.05
IUPAC Name5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc(Cl)c2C(F)F)C1
InChIInChI=1S/C12H12ClF2NO2/c13-8-3-1-2-7(10(8)11(14)15)9-4-6(5-16-9)12(17)18/h1-3,6,9,11,16H,4-5H2,(H,17,18)
InChIKeyUWROZGXBGGLSPK-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.68
LogP ≤ 53.01
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-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid
CID 117395835
5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117354565
5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117455786
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
CID 117455989
2-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine
CID 84695145
5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid
CID 117390730
5-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117117066
6-(2-chlorophenyl)piperidine-3-carboxylic acid
CID 117168140
5-(2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117326291
5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117408913
5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117386436

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 117441288) is 5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cccc(Cl)c2C(F)F)C1.
What is the InChIKey of 5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UWROZGXBGGLSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO2/c13-8-3-1-2-7(10(8)11(14)15)9-4-6(5-16-9)12(17)18/h1-3,6,9,11,16H,4-5H2,(H,17,18).
What are the key properties of 5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 275.68 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117441288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).