3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile

C8H8F3N3OS — CID 106380988

IUPAC3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile
SMILESN#CC(CNCc1csc(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C8H8F3N3OS/c9-8(10,11)5(1-12)2-13-3-6-4-16-7(15)14-6/h4-5,13H,2-3H2,(H,14,15)
InChIKeyMAIJEPBKNNAFEZ-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.23
Rot. Bonds4

About 3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile

3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile (PubChem CID 106380988) has the molecular formula C8H8F3N3OS and a molecular weight of 251.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile
PubChem CID106380988
Molecular FormulaC8H8F3N3OS
Molecular Weight251.23 g/mol
Exact Mass251.03
IUPAC Name3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile
SMILESN#CC(CNCc1csc(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C8H8F3N3OS/c9-8(10,11)5(1-12)2-13-3-6-4-16-7(15)14-6/h4-5,13H,2-3H2,(H,14,15)
InChIKeyMAIJEPBKNNAFEZ-UHFFFAOYSA-N
XLogP1.23
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile with MolForge

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Related Compounds

4-[(2,2,2-trifluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113133
4-[(3-fluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380734
4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380737
4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380757
4-[(2,2-difluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380934
4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381860
4-[(2-methylpropylamino)methyl]-3H-1,3-thiazol-2-one
CID 103113162
2-methyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile
CID 106380786
2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
CID 106380833
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]propanenitrile
CID 106380927
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
CID 106381049
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]butanenitrile
CID 106381080

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile (CID 106380988) is 3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile is N#CC(CNCc1csc(=O)[nH]1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile?
The InChIKey is MAIJEPBKNNAFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3OS/c9-8(10,11)5(1-12)2-13-3-6-4-16-7(15)14-6/h4-5,13H,2-3H2,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile has a molecular weight of 251.23 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]propanenitrile is sourced from PubChem (CID 106380988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).