1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H13ClF3NO2 — CID 63708203

IUPAC1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C13H13ClF3NO2/c14-10-4-2-1-3-9(10)7-18-6-5-12(8-18,11(19)20)13(15,16)17/h1-4H,5-8H2,(H,19,20)
InChIKeyGQABJQGFTVMQAR-UHFFFAOYSA-N
MW307.70 g/mol
LogP3.18
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708203) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708203
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C13H13ClF3NO2/c14-10-4-2-1-3-9(10)7-18-6-5-12(8-18,11(19)20)13(15,16)17/h1-4H,5-8H2,(H,19,20)
InChIKeyGQABJQGFTVMQAR-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708203) is 1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2ccccc2Cl)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GQABJQGFTVMQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c14-10-4-2-1-3-9(10)7-18-6-5-12(8-18,11(19)20)13(15,16)17/h1-4H,5-8H2,(H,19,20).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.70 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).