2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole

C12H7F2NS — CID 16736577

IUPAC2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole
SMILESFCc1nc(C#Cc2cccc(F)c2)cs1
InChIInChI=1S/C12H7F2NS/c13-7-12-15-11(8-16-12)5-4-9-2-1-3-10(14)6-9/h1-3,6,8H,7H2
InChIKeyHCDXEPGSESVSDA-UHFFFAOYSA-N
MW235.26 g/mol
LogP3.15
Rot. Bonds1

About 2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole

2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole (PubChem CID 16736577) has the molecular formula C12H7F2NS and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole
PubChem CID16736577
Molecular FormulaC12H7F2NS
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole
SMILESFCc1nc(C#Cc2cccc(F)c2)cs1
InChIInChI=1S/C12H7F2NS/c13-7-12-15-11(8-16-12)5-4-9-2-1-3-10(14)6-9/h1-3,6,8H,7H2
InChIKeyHCDXEPGSESVSDA-UHFFFAOYSA-N
XLogP3.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 53.15
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-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
The IUPAC name of 2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole (CID 16736577) is 2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
The canonical SMILES for 2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole is FCc1nc(C#Cc2cccc(F)c2)cs1.
What is the InChIKey of 2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
The InChIKey is HCDXEPGSESVSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2NS/c13-7-12-15-11(8-16-12)5-4-9-2-1-3-10(14)6-9/h1-3,6,8H,7H2.
What are the key properties of 2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole?
2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole has a molecular weight of 235.26 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-[2-(3-fluorophenyl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 16736577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).