1H-imidazole;methyl 2,2,2-trifluoroacetate

C6H7F3N2O2 — CID 146470881

IUPAC1H-imidazole;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.c1c[nH]cn1
InChIInChI=1S/C3H3F3O2.C3H4N2/c1-8-2(7)3(4,5)6;1-2-5-3-4-1/h1H3;1-3H,(H,4,5)
InChIKeyIKIQAUNPNUCURY-UHFFFAOYSA-N
MW196.13 g/mol
LogP1.13
Rot. Bonds

About 1H-imidazole;methyl 2,2,2-trifluoroacetate

1H-imidazole;methyl 2,2,2-trifluoroacetate (PubChem CID 146470881) has the molecular formula C6H7F3N2O2 and a molecular weight of 196.13 g/mol. Its IUPAC name is 1H-imidazole;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1H-imidazole;methyl 2,2,2-trifluoroacetate
PubChem CID146470881
Molecular FormulaC6H7F3N2O2
Molecular Weight196.13 g/mol
Exact Mass196.05
IUPAC Name1H-imidazole;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.c1c[nH]cn1
InChIInChI=1S/C3H3F3O2.C3H4N2/c1-8-2(7)3(4,5)6;1-2-5-3-4-1/h1H3;1-3H,(H,4,5)
InChIKeyIKIQAUNPNUCURY-UHFFFAOYSA-N
XLogP1.13
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;methyl 2,2,2-trifluoroacetate?
The IUPAC name of 1H-imidazole;methyl 2,2,2-trifluoroacetate (CID 146470881) is 1H-imidazole;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1H-imidazole;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1H-imidazole;methyl 2,2,2-trifluoroacetate is COC(=O)C(F)(F)F.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;methyl 2,2,2-trifluoroacetate?
The InChIKey is IKIQAUNPNUCURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3O2.C3H4N2/c1-8-2(7)3(4,5)6;1-2-5-3-4-1/h1H3;1-3H,(H,4,5).
What are the key properties of 1H-imidazole;methyl 2,2,2-trifluoroacetate?
1H-imidazole;methyl 2,2,2-trifluoroacetate has a molecular weight of 196.13 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 146470881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).