1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H10ClF3N2O2 — CID 63710883

IUPAC1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C13H10ClF3N2O2/c14-10-5-9(2-1-8(10)6-18)19-4-3-12(7-19,11(20)21)13(15,16)17/h1-2,5H,3-4,7H2,(H,20,21)
InChIKeyAKVKDHNLSCYVMZ-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.06
Rot. Bonds2

About 1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710883) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710883
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C13H10ClF3N2O2/c14-10-5-9(2-1-8(10)6-18)19-4-3-12(7-19,11(20)21)13(15,16)17/h1-2,5H,3-4,7H2,(H,20,21)
InChIKeyAKVKDHNLSCYVMZ-UHFFFAOYSA-N
XLogP3.06
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710883) is 1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is N#Cc1ccc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AKVKDHNLSCYVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c14-10-5-9(2-1-8(10)6-18)19-4-3-12(7-19,11(20)21)13(15,16)17/h1-2,5H,3-4,7H2,(H,20,21).
What are the key properties of 1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.68 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).