1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C9H11ClF3NO2 — CID 76951458

IUPAC1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CC=CCl)C1
InChIInChI=1S/C9H11ClF3NO2/c10-3-1-4-14-5-2-8(6-14,7(15)16)9(11,12)13/h1,3H,2,4-6H2,(H,15,16)
InChIKeyXQYJPANZWIGOBX-UHFFFAOYSA-N
MW257.64 g/mol
LogP2.08
Rot. Bonds3

About 1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 76951458) has the molecular formula C9H11ClF3NO2 and a molecular weight of 257.64 g/mol. Its IUPAC name is 1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID76951458
Molecular FormulaC9H11ClF3NO2
Molecular Weight257.64 g/mol
Exact Mass257.04
IUPAC Name1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CC=CCl)C1
InChIInChI=1S/C9H11ClF3NO2/c10-3-1-4-14-5-2-8(6-14,7(15)16)9(11,12)13/h1,3H,2,4-6H2,(H,15,16)
InChIKeyXQYJPANZWIGOBX-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 76951458) is 1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(CC=CCl)C1.
What is the InChIKey of 1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XQYJPANZWIGOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3NO2/c10-3-1-4-14-5-2-8(6-14,7(15)16)9(11,12)13/h1,3H,2,4-6H2,(H,15,16).
What are the key properties of 1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 257.64 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76951458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).