1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C12H9ClF3NO3 — CID 168692129

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C1
InChIInChI=1S/C12H9ClF3NO3/c13-9-4-7(1-2-8(9)12(14,15)16)17-5-6(11(19)20)3-10(17)18/h1-2,4,6H,3,5H2,(H,19,20)
InChIKeyYQYXXFNPZYZOKE-UHFFFAOYSA-N
MW307.66 g/mol
LogP2.80
Rot. Bonds2

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168692129) has the molecular formula C12H9ClF3NO3 and a molecular weight of 307.66 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168692129
Molecular FormulaC12H9ClF3NO3
Molecular Weight307.66 g/mol
Exact Mass307.02
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C1
InChIInChI=1S/C12H9ClF3NO3/c13-9-4-7(1-2-8(9)12(14,15)16)17-5-6(11(19)20)3-10(17)18/h1-2,4,6H,3,5H2,(H,19,20)
InChIKeyYQYXXFNPZYZOKE-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686338
(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076252
1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50874094
1-(4-acetamido-3-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690528
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
1-[4-chloro-3-(trifluoromethyl)phenyl]-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 113190810
1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 88826214
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 168691782
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 31888932

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168692129) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is YQYXXFNPZYZOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3/c13-9-4-7(1-2-8(9)12(14,15)16)17-5-6(11(19)20)3-10(17)18/h1-2,4,6H,3,5H2,(H,19,20).
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 307.66 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168692129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).