3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile

C7H5F3N2OS — CID 103368140

IUPAC3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile
SMILESN#CC(Cn1ccsc1=O)C(F)(F)F
InChIInChI=1S/C7H5F3N2OS/c8-7(9,10)5(3-11)4-12-1-2-14-6(12)13/h1-2,5H,4H2
InChIKeyLMIIWIGFPPWJOJ-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.61
Rot. Bonds2

About 3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile (PubChem CID 103368140) has the molecular formula C7H5F3N2OS and a molecular weight of 222.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile
PubChem CID103368140
Molecular FormulaC7H5F3N2OS
Molecular Weight222.19 g/mol
Exact Mass222.01
IUPAC Name3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile
SMILESN#CC(Cn1ccsc1=O)C(F)(F)F
InChIInChI=1S/C7H5F3N2OS/c8-7(9,10)5(3-11)4-12-1-2-14-6(12)13/h1-2,5H,4H2
InChIKeyLMIIWIGFPPWJOJ-UHFFFAOYSA-N
XLogP1.61
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,3,3-Trifluoropropyl)-1,3-thiazol-2-one
CID 115672986
3-(3,3,3-Trifluoro-2-methylpropyl)-1,3-thiazol-2-one
CID 130618967
3-(2-Oxo-1,3-thiazol-3-yl)propanenitrile
CID 12839818
2-Methyl-3-(2-oxo-1,3-thiazol-3-yl)propanenitrile
CID 63312646

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile (CID 103368140) is 3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile is N#CC(Cn1ccsc1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile?
The InChIKey is LMIIWIGFPPWJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2OS/c8-7(9,10)5(3-11)4-12-1-2-14-6(12)13/h1-2,5H,4H2.
What are the key properties of 3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile has a molecular weight of 222.19 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-oxo-1,3-thiazol-3-yl)methyl]propanenitrile is sourced from PubChem (CID 103368140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).