3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile

C12H4F2N2S — CID 51050257

IUPAC3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESN#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIInChI=1S/C12H4F2N2S/c13-10-4-8(3-9(5-10)6-15)1-2-11-7-17-12(14)16-11/h3-5,7H
InChIKeyLVXAMCKZCLWWTF-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.69
Rot. Bonds

About 3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile

3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile (PubChem CID 51050257) has the molecular formula C12H4F2N2S and a molecular weight of 246.24 g/mol. Its IUPAC name is 3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile
PubChem CID51050257
Molecular FormulaC12H4F2N2S
Molecular Weight246.24 g/mol
Exact Mass246.01
IUPAC Name3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile
SMILESN#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIInChI=1S/C12H4F2N2S/c13-10-4-8(3-9(5-10)6-15)1-2-11-7-17-12(14)16-11/h3-5,7H
InChIKeyLVXAMCKZCLWWTF-UHFFFAOYSA-N
XLogP2.69
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile (CID 51050257) is 3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile is N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1.
What is the InChIKey of 3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
The InChIKey is LVXAMCKZCLWWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F2N2S/c13-10-4-8(3-9(5-10)6-15)1-2-11-7-17-12(14)16-11/h3-5,7H.
What are the key properties of 3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile?
3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile has a molecular weight of 246.24 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(2-fluoro-1,3-thiazol-4-yl)ethynyl]benzonitrile is sourced from PubChem (CID 51050257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).