2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine

C17H14ClFN2 — CID 86291172

IUPAC2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine
SMILESFC1(C#Cc2ccccn2)CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14ClFN2/c18-14-4-6-16(7-5-14)21-12-10-17(19,13-21)9-8-15-3-1-2-11-20-15/h1-7,11H,10,12-13H2
InChIKeyXSVOBSSSRUEQEI-UHFFFAOYSA-N
MW300.76 g/mol
LogP3.71
Rot. Bonds1

About 2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine

2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine (PubChem CID 86291172) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine
PubChem CID86291172
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine
SMILESFC1(C#Cc2ccccn2)CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H14ClFN2/c18-14-4-6-16(7-5-14)21-12-10-17(19,13-21)9-8-15-3-1-2-11-20-15/h1-7,11H,10,12-13H2
InChIKeyXSVOBSSSRUEQEI-UHFFFAOYSA-N
XLogP3.71
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine?
The IUPAC name of 2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine (CID 86291172) is 2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine.
What is the SMILES notation for 2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine?
The canonical SMILES for 2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine is FC1(C#Cc2ccccn2)CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine?
The InChIKey is XSVOBSSSRUEQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c18-14-4-6-16(7-5-14)21-12-10-17(19,13-21)9-8-15-3-1-2-11-20-15/h1-7,11H,10,12-13H2.
What are the key properties of 2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine?
2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine has a molecular weight of 300.76 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine is sourced from PubChem (CID 86291172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).