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

C10H12F3N3O — CID 103368178

IUPAC3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile
SMILESCCCn1ccn(CC(C#N)C(F)(F)F)c1=O
InChIInChI=1S/C10H12F3N3O/c1-2-3-15-4-5-16(9(15)17)7-8(6-14)10(11,12)13/h4-5,8H,2-3,7H2,1H3
InChIKeyWUYIGPOFVOXNQV-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.76
Rot. Bonds4

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

3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile (PubChem CID 103368178) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile
PubChem CID103368178
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile
SMILESCCCn1ccn(CC(C#N)C(F)(F)F)c1=O
InChIInChI=1S/C10H12F3N3O/c1-2-3-15-4-5-16(9(15)17)7-8(6-14)10(11,12)13/h4-5,8H,2-3,7H2,1H3
InChIKeyWUYIGPOFVOXNQV-UHFFFAOYSA-N
XLogP1.76
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Tert-butyl-3-(difluoromethyl)imidazol-2-one
CID 167333407
2-[(3-Ethyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile
CID 103368176
3,3,3-Trifluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]propanenitrile
CID 103368177
2-[(3-Cyclopropyl-2-oxoimidazol-1-yl)methyl]-3,3,3-trifluoropropanenitrile
CID 103368179
3,3,3-Trifluoro-2-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]propanenitrile
CID 113807736
1-Ethyl-3-(4,4,4-trifluorobutyl)imidazol-2-one
CID 116624170
1-Ethyl-3-(3,3,3-trifluoropropyl)imidazol-2-one
CID 116624294
1-Methyl-3-(4,4,4-trifluorobutyl)imidazol-2-one
CID 116624455
1-Methyl-3-(3,3,3-trifluoropropyl)imidazol-2-one
CID 116624537
1-Propyl-3-(2,2,2-trifluoroethyl)imidazol-2-one
CID 116624667
1-Propyl-3-(4,4,4-trifluorobutyl)imidazol-2-one
CID 116624703
1-(Difluoromethyl)-3-propylimidazol-2-one
CID 116624768

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile (CID 103368178) is 3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile is CCCn1ccn(CC(C#N)C(F)(F)F)c1=O.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile?
The InChIKey is WUYIGPOFVOXNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-2-3-15-4-5-16(9(15)17)7-8(6-14)10(11,12)13/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-oxo-3-propylimidazol-1-yl)methyl]propanenitrile has a molecular weight of 247.22 g/mol, XLogP of 1.76, 4 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-3-propylimidazol-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103368178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).