2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole

C12H8FN — CID 141474092

IUPAC2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole
SMILESFc1ccc(C#Cc2ccc[nH]2)cc1
InChIInChI=1S/C12H8FN/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h1-4,6-7,9,14H
InChIKeySFYKBEVMKICEMQ-UHFFFAOYSA-N
MW185.20 g/mol
LogP2.55
Rot. Bonds

About 2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole

2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole (PubChem CID 141474092) has the molecular formula C12H8FN and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole
PubChem CID141474092
Molecular FormulaC12H8FN
Molecular Weight185.20 g/mol
Exact Mass185.06
IUPAC Name2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole
SMILESFc1ccc(C#Cc2ccc[nH]2)cc1
InChIInChI=1S/C12H8FN/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h1-4,6-7,9,14H
InChIKeySFYKBEVMKICEMQ-UHFFFAOYSA-N
XLogP2.55
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-(4-fluorophenyl)ethynyl]-1H-pyrrole?
The IUPAC name of 2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole (CID 141474092) is 2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole is Fc1ccc(C#Cc2ccc[nH]2)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole?
The InChIKey is SFYKBEVMKICEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h1-4,6-7,9,14H.
What are the key properties of 2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole?
2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole has a molecular weight of 185.20 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethynyl]-1H-pyrrole is sourced from PubChem (CID 141474092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).