2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile

C7H3F5N2S — CID 58882079

IUPAC2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C7H3F5N2S/c8-6(9,7(10,11)12)4-3-15-5(14-4)1-2-13/h3H,1H2
InChIKeyQTLBZQFOOWKSOZ-UHFFFAOYSA-N
MW242.17 g/mol
LogP2.86
Rot. Bonds2

About 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile

2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 58882079) has the molecular formula C7H3F5N2S and a molecular weight of 242.17 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID58882079
Molecular FormulaC7H3F5N2S
Molecular Weight242.17 g/mol
Exact Mass241.99
IUPAC Name2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C7H3F5N2S/c8-6(9,7(10,11)12)4-3-15-5(14-4)1-2-13/h3H,1H2
InChIKeyQTLBZQFOOWKSOZ-UHFFFAOYSA-N
XLogP2.86
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile (CID 58882079) is 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile is N#CCc1nc(C(F)(F)C(F)(F)F)cs1.
What is the InChIKey of 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is QTLBZQFOOWKSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5N2S/c8-6(9,7(10,11)12)4-3-15-5(14-4)1-2-13/h3H,1H2.
What are the key properties of 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 242.17 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 58882079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).