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

C12H9FN2OS — CID 82423041

IUPAC2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
SMILESN#CCc1cnc(COc2ccc(F)cc2)s1
InChIInChI=1S/C12H9FN2OS/c13-9-1-3-10(4-2-9)16-8-12-15-7-11(17-12)5-6-14/h1-4,7H,5,8H2
InChIKeyWBBQJLHRGHQLLB-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.93
Rot. Bonds4

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

2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82423041) has the molecular formula C12H9FN2OS and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
PubChem CID82423041
Molecular FormulaC12H9FN2OS
Molecular Weight248.28 g/mol
Exact Mass248.04
IUPAC Name2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
SMILESN#CCc1cnc(COc2ccc(F)cc2)s1
InChIInChI=1S/C12H9FN2OS/c13-9-1-3-10(4-2-9)16-8-12-15-7-11(17-12)5-6-14/h1-4,7H,5,8H2
InChIKeyWBBQJLHRGHQLLB-UHFFFAOYSA-N
XLogP2.93
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile (CID 82423041) is 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile is N#CCc1cnc(COc2ccc(F)cc2)s1.
What is the InChIKey of 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is WBBQJLHRGHQLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2OS/c13-9-1-3-10(4-2-9)16-8-12-15-7-11(17-12)5-6-14/h1-4,7H,5,8H2.
What are the key properties of 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile?
2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 248.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82423041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).