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

C8H8F3N3O — CID 103368177

IUPAC3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile
SMILESCn1ccn(CC(C#N)C(F)(F)F)c1=O
InChIInChI=1S/C8H8F3N3O/c1-13-2-3-14(7(13)15)5-6(4-12)8(9,10)11/h2-3,6H,5H2,1H3
InChIKeyCHPZJPGNGFROBP-UHFFFAOYSA-N
MW219.17 g/mol
LogP0.89
Rot. Bonds2

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

3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile (PubChem CID 103368177) has the molecular formula C8H8F3N3O and a molecular weight of 219.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile
PubChem CID103368177
Molecular FormulaC8H8F3N3O
Molecular Weight219.17 g/mol
Exact Mass219.06
IUPAC Name3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile
SMILESCn1ccn(CC(C#N)C(F)(F)F)c1=O
InChIInChI=1S/C8H8F3N3O/c1-13-2-3-14(7(13)15)5-6(4-12)8(9,10)11/h2-3,6H,5H2,1H3
InChIKeyCHPZJPGNGFROBP-UHFFFAOYSA-N
XLogP0.89
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile (CID 103368177) is 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile is Cn1ccn(CC(C#N)C(F)(F)F)c1=O.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile?
The InChIKey is CHPZJPGNGFROBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O/c1-13-2-3-14(7(13)15)5-6(4-12)8(9,10)11/h2-3,6H,5H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile has a molecular weight of 219.17 g/mol, XLogP of 0.89, 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-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103368177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).