2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile

C11H6BrFN2S — CID 82967172

IUPAC2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(-c2cc(Br)ccc2F)cs1
InChIInChI=1S/C11H6BrFN2S/c12-7-1-2-9(13)8(5-7)10-6-16-11(15-10)3-4-14/h1-2,5-6H,3H2
InChIKeyNRSFZIZMRODRQL-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.78
Rot. Bonds2

About 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile

2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 82967172) has the molecular formula C11H6BrFN2S and a molecular weight of 297.15 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID82967172
Molecular FormulaC11H6BrFN2S
Molecular Weight297.15 g/mol
Exact Mass295.94
IUPAC Name2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(-c2cc(Br)ccc2F)cs1
InChIInChI=1S/C11H6BrFN2S/c12-7-1-2-9(13)8(5-7)10-6-16-11(15-10)3-4-14/h1-2,5-6H,3H2
InChIKeyNRSFZIZMRODRQL-UHFFFAOYSA-N
XLogP3.78
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile (CID 82967172) is 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile is N#CCc1nc(-c2cc(Br)ccc2F)cs1.
What is the InChIKey of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is NRSFZIZMRODRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrFN2S/c12-7-1-2-9(13)8(5-7)10-6-16-11(15-10)3-4-14/h1-2,5-6H,3H2.
What are the key properties of 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 297.15 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 82967172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).