1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C19H16F5NO2 — CID 5018574

IUPAC1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(F)cc1F)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H16F5NO2/c20-11-7-8-13(15(21)10-11)17(25-9-3-6-16(25)18(26)27)12-4-1-2-5-14(12)19(22,23)24/h1-2,4-5,7-8,10,16-17H,3,6,9H2,(H,26,27)
InChIKeyZWTKBGCATNQKQM-UHFFFAOYSA-N
MW385.33 g/mol
LogP4.62
Rot. Bonds4

About 1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5018574) has the molecular formula C19H16F5NO2 and a molecular weight of 385.33 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID5018574
Molecular FormulaC19H16F5NO2
Molecular Weight385.33 g/mol
Exact Mass385.11
IUPAC Name1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(F)cc1F)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H16F5NO2/c20-11-7-8-13(15(21)10-11)17(25-9-3-6-16(25)18(26)27)12-4-1-2-5-14(12)19(22,23)24/h1-2,4-5,7-8,10,16-17H,3,6,9H2,(H,26,27)
InChIKeyZWTKBGCATNQKQM-UHFFFAOYSA-N
XLogP4.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3628647
1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3912326
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4603741
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4023858
1-[furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5178360
1-[[2-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5162124
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3960325
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5125904
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3931904
1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5212378
1-[furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4281079

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 5018574) is 1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc(F)cc1F)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZWTKBGCATNQKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5NO2/c20-11-7-8-13(15(21)10-11)17(25-9-3-6-16(25)18(26)27)12-4-1-2-5-14(12)19(22,23)24/h1-2,4-5,7-8,10,16-17H,3,6,9H2,(H,26,27).
What are the key properties of 1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5018574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).