4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid

C13H12ClF4NO2 — CID 178064324

IUPAC4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC(F)(F)F)CC1c1cc(F)ccc1Cl
InChIInChI=1S/C13H12ClF4NO2/c14-11-2-1-7(15)3-8(11)9-4-19(6-13(16,17)18)5-10(9)12(20)21/h1-3,9-10H,4-6H2,(H,20,21)
InChIKeyJPECUUWQPWDMTA-UHFFFAOYSA-N
MW325.69 g/mol
LogP3.14
Rot. Bonds3

About 4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid

4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid (PubChem CID 178064324) has the molecular formula C13H12ClF4NO2 and a molecular weight of 325.69 g/mol. Its IUPAC name is 4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
PubChem CID178064324
Molecular FormulaC13H12ClF4NO2
Molecular Weight325.69 g/mol
Exact Mass325.05
IUPAC Name4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC(F)(F)F)CC1c1cc(F)ccc1Cl
InChIInChI=1S/C13H12ClF4NO2/c14-11-2-1-7(15)3-8(11)9-4-19(6-13(16,17)18)5-10(9)12(20)21/h1-3,9-10H,4-6H2,(H,20,21)
InChIKeyJPECUUWQPWDMTA-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.69
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954338
4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid
CID 105396244
2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid
CID 105396241
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 166267704
(3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70778734
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888164
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 162594715

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid (CID 178064324) is 4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CN(CC(F)(F)F)CC1c1cc(F)ccc1Cl.
What is the InChIKey of 4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JPECUUWQPWDMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF4NO2/c14-11-2-1-7(15)3-8(11)9-4-19(6-13(16,17)18)5-10(9)12(20)21/h1-3,9-10H,4-6H2,(H,20,21).
What are the key properties of 4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 325.69 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178064324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).