1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate

C8H11F3N2O2 — CID 174589917

IUPAC1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)N1C=CN(C)C1
InChIInChI=1S/C8H11F3N2O2/c1-6(13-4-3-12(2)5-13)15-7(14)8(9,10)11/h3-4,6H,5H2,1-2H3
InChIKeyVUHHNKSOTLSLEQ-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.11
Rot. Bonds2

About 1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate

1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate (PubChem CID 174589917) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is 1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate
PubChem CID174589917
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC Name1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)N1C=CN(C)C1
InChIInChI=1S/C8H11F3N2O2/c1-6(13-4-3-12(2)5-13)15-7(14)8(9,10)11/h3-4,6H,5H2,1-2H3
InChIKeyVUHHNKSOTLSLEQ-UHFFFAOYSA-N
XLogP1.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-ethyl-3-methyl-2H-imidazol-2-yl) acetate
CID 66647991
(1-butyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
CID 66647980
(1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
CID 66664729
(1,3-dimethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
CID 67119886
(1-butyl-3-ethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
CID 67523444
(1,3-diethyl-2H-imidazol-2-yl) 2,2,2-trifluoroacetate
CID 67633595
(1-ethyl-3-methyl-2H-imidazol-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87208298
4-(3-methyl-2H-imidazol-1-yl)butyl 2,2,2-trifluoroacetate
CID 89586672
1-ethyl-3-methyl-2H-imidazole;2,2,2-trifluoroacetate
CID 91504585
1-ethyl-3-methyl-2H-imidazole;2,2,2-trifluoroacetic acid
CID 155026137
1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate
CID 158471518
1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid
CID 175359748

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate (CID 174589917) is 1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)N1C=CN(C)C1.
What is the InChIKey of 1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate?
The InChIKey is VUHHNKSOTLSLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2/c1-6(13-4-3-12(2)5-13)15-7(14)8(9,10)11/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate?
1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate has a molecular weight of 224.18 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2H-imidazol-1-yl)ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 174589917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).