1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine

C12H11ClFN — CID 135359313

IUPAC1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine
SMILESFc1cc(C#CN2CCCC2)ccc1Cl
InChIInChI=1S/C12H11ClFN/c13-11-4-3-10(9-12(11)14)5-8-15-6-1-2-7-15/h3-4,9H,1-2,6-7H2
InChIKeyXIVMVGNFCGUERV-UHFFFAOYSA-N
MW223.68 g/mol
LogP2.88
Rot. Bonds

About 1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine

1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine (PubChem CID 135359313) has the molecular formula C12H11ClFN and a molecular weight of 223.68 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine
PubChem CID135359313
Molecular FormulaC12H11ClFN
Molecular Weight223.68 g/mol
Exact Mass223.06
IUPAC Name1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine
SMILESFc1cc(C#CN2CCCC2)ccc1Cl
InChIInChI=1S/C12H11ClFN/c13-11-4-3-10(9-12(11)14)5-8-15-6-1-2-7-15/h3-4,9H,1-2,6-7H2
InChIKeyXIVMVGNFCGUERV-UHFFFAOYSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine (CID 135359313) is 1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine is Fc1cc(C#CN2CCCC2)ccc1Cl.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine?
The InChIKey is XIVMVGNFCGUERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN/c13-11-4-3-10(9-12(11)14)5-8-15-6-1-2-7-15/h3-4,9H,1-2,6-7H2.
What are the key properties of 1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine?
1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine has a molecular weight of 223.68 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-fluorophenyl)ethynyl]pyrrolidine is sourced from PubChem (CID 135359313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).