3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile

C13H7FN2S — CID 16737208

IUPAC3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2csc(CF)n2)c1
InChIInChI=1S/C13H7FN2S/c14-7-13-16-12(9-17-13)5-4-10-2-1-3-11(6-10)8-15/h1-3,6,9H,7H2
InChIKeySAUAOCKTTMVEHF-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.88
Rot. Bonds1

About 3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile

3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile (PubChem CID 16737208) has the molecular formula C13H7FN2S and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile
PubChem CID16737208
Molecular FormulaC13H7FN2S
Molecular Weight242.28 g/mol
Exact Mass242.03
IUPAC Name3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile
SMILESN#Cc1cccc(C#Cc2csc(CF)n2)c1
InChIInChI=1S/C13H7FN2S/c14-7-13-16-12(9-17-13)5-4-10-2-1-3-11(6-10)8-15/h1-3,6,9H,7H2
InChIKeySAUAOCKTTMVEHF-UHFFFAOYSA-N
XLogP2.88
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile 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 3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile?
The IUPAC name of 3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile (CID 16737208) is 3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile?
The canonical SMILES for 3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile is N#Cc1cccc(C#Cc2csc(CF)n2)c1.
What is the InChIKey of 3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile?
The InChIKey is SAUAOCKTTMVEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN2S/c14-7-13-16-12(9-17-13)5-4-10-2-1-3-11(6-10)8-15/h1-3,6,9H,7H2.
What are the key properties of 3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile?
3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile is sourced from PubChem (CID 16737208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).