2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile

C13H11FN2S — CID 116891500

IUPAC2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile
SMILESCCC(C#N)c1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C13H11FN2S/c1-2-9(7-15)12-8-17-13(16-12)10-4-3-5-11(14)6-10/h3-6,8-9H,2H2,1H3
InChIKeyVZORPHUXKJVFDS-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.97
Rot. Bonds3

About 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile

2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile (PubChem CID 116891500) has the molecular formula C13H11FN2S and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile
PubChem CID116891500
Molecular FormulaC13H11FN2S
Molecular Weight246.31 g/mol
Exact Mass246.06
IUPAC Name2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile
SMILESCCC(C#N)c1csc(-c2cccc(F)c2)n1
InChIInChI=1S/C13H11FN2S/c1-2-9(7-15)12-8-17-13(16-12)10-4-3-5-11(14)6-10/h3-6,8-9H,2H2,1H3
InChIKeyVZORPHUXKJVFDS-UHFFFAOYSA-N
XLogP3.97
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylbutan-1-amine
CID 116891572
2-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]butanenitrile
CID 116896541
3-methyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]butanenitrile
CID 116891536
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylpropan-2-amine
CID 116889375
2-[butan-2-yl-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 119955178
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86920323
2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole
CID 113415757
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 18189684
(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159025387
N-(2-amino-2-ethylbutyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119639768
2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
CID 95472481

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile?
The IUPAC name of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile (CID 116891500) is 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile?
The canonical SMILES for 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile is CCC(C#N)c1csc(-c2cccc(F)c2)n1.
What is the InChIKey of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile?
The InChIKey is VZORPHUXKJVFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S/c1-2-9(7-15)12-8-17-13(16-12)10-4-3-5-11(14)6-10/h3-6,8-9H,2H2,1H3.
What are the key properties of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile?
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile has a molecular weight of 246.31 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile is sourced from PubChem (CID 116891500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).