2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile

C13H11FN2OS — CID 82426152

IUPAC2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
SMILESCc1nc(COc2ccccc2F)sc1CC#N
InChIInChI=1S/C13H11FN2OS/c1-9-12(6-7-15)18-13(16-9)8-17-11-5-3-2-4-10(11)14/h2-5H,6,8H2,1H3
InChIKeyDBOUAOMJPSLFJX-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.24
Rot. Bonds4

About 2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile

2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82426152) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
PubChem CID82426152
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
SMILESCc1nc(COc2ccccc2F)sc1CC#N
InChIInChI=1S/C13H11FN2OS/c1-9-12(6-7-15)18-13(16-9)8-17-11-5-3-2-4-10(11)14/h2-5H,6,8H2,1H3
InChIKeyDBOUAOMJPSLFJX-UHFFFAOYSA-N
XLogP3.24
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
CID 82426179
2-[(2-fluorophenoxy)methyl]-5-methyl-1,3-thiazole
CID 117188220
[4-methyl-2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanamine
CID 28813835
N-[[2-[(2-fluorophenoxy)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82440531
2-[2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile
CID 82425732
N-[[4-ethyl-2-[(2-fluorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82429024
2-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]acetonitrile
CID 82426538
2-[2-[(2-fluorophenoxy)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]propan-2-amine
CID 82440536
2-[(5-bromo-2-fluorophenoxy)methyl]-4,5-dimethyl-1,3-thiazole
CID 113353826
2-[4-tert-butyl-2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82438699
2-[2-[(3,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82434223
1-fluoro-2-[(2-methylphenyl)methoxy]benzene
CID 60627765

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile (CID 82426152) is 2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile is Cc1nc(COc2ccccc2F)sc1CC#N.
What is the InChIKey of 2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is DBOUAOMJPSLFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-9-12(6-7-15)18-13(16-9)8-17-11-5-3-2-4-10(11)14/h2-5H,6,8H2,1H3.
What are the key properties of 2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile?
2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82426152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).