2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile

C14H13FN2S — CID 116887297

IUPAC2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile
SMILESCCC(C#N)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C14H13FN2S/c1-3-10(8-16)13-9(2)17-14(18-13)11-4-6-12(15)7-5-11/h4-7,10H,3H2,1-2H3
InChIKeyJLZIBUFACRQKAW-UHFFFAOYSA-N
MW260.34 g/mol
LogP4.27
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile

2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile (PubChem CID 116887297) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile
PubChem CID116887297
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile
SMILESCCC(C#N)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C14H13FN2S/c1-3-10(8-16)13-9(2)17-14(18-13)11-4-6-12(15)7-5-11/h4-7,10H,3H2,1-2H3
InChIKeyJLZIBUFACRQKAW-UHFFFAOYSA-N
XLogP4.27
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]acetonitrile
CID 75521474
2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile
CID 116887313
2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile
CID 116887293
2-(4-methyl-2-propyl-1,3-thiazol-5-yl)butanenitrile
CID 116887289
2,5-bis(4-fluorophenyl)-4-methyl-1,3-thiazole
CID 118149754
2-(4-fluorophenyl)-5-methoxy-4-methyl-1,3-thiazole
CID 116887509
5-(2-chloroethyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
CID 82088854
2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-ol
CID 116886009
3-methyl-2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)butanenitrile
CID 116887330
3-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-N-methylpropan-1-amine
CID 116884759
[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]hydrazine
CID 116887765
1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl cyclopropanecarboxylate
CID 75467712

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile?
The IUPAC name of 2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile (CID 116887297) is 2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile?
The canonical SMILES for 2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile is CCC(C#N)c1sc(-c2ccc(F)cc2)nc1C.
What is the InChIKey of 2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile?
The InChIKey is JLZIBUFACRQKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S/c1-3-10(8-16)13-9(2)17-14(18-13)11-4-6-12(15)7-5-11/h4-7,10H,3H2,1-2H3.
What are the key properties of 2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile?
2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile has a molecular weight of 260.34 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile is sourced from PubChem (CID 116887297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).