2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C9H12F3N3O — CID 115616733

IUPAC2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ncn(CC(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C9H12F3N3O/c1-6-7(2)15(5-14-6)3-8(16)13-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,16)
InChIKeyKIKINGSPDGTSGR-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.18
Rot. Bonds3

About 2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 115616733) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID115616733
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ncn(CC(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C9H12F3N3O/c1-6-7(2)15(5-14-6)3-8(16)13-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,16)
InChIKeyKIKINGSPDGTSGR-UHFFFAOYSA-N
XLogP1.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-acetamido-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]pentanamide
CID 100066644
2-[5-(Aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide
CID 21224533
2-[5-(aminomethyl)-4-methylimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 53685528
2-[4-(Trifluoromethyl)imidazol-1-yl]propanamide
CID 67130813
N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide
CID 90071682
2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 90071683
2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 90073856
2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 117802874
2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 117802876
2-[4-(Trifluoromethyl)imidazol-1-yl]acetamide
CID 121256276
N-(1-(4,5-dicyano-1H-imidazol-1-yl)-1-oxopropan-2-yl)acetamide
CID 154585660
N-hexyl-1,4,5-trimethylimidazole-2-carboxamide
CID 162398071

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 115616733) is 2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is Cc1ncn(CC(=O)NCC(F)(F)F)c1C.
What is the InChIKey of 2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KIKINGSPDGTSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6-7(2)15(5-14-6)3-8(16)13-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,16).
What are the key properties of 2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 235.21 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 115616733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).