(4-methylimidazol-1-yl) 2,2,2-trifluoroacetate

C6H5F3N2O2 — CID 140576724

IUPAC(4-methylimidazol-1-yl) 2,2,2-trifluoroacetate
SMILESCc1cn(OC(=O)C(F)(F)F)cn1
InChIInChI=1S/C6H5F3N2O2/c1-4-2-11(3-10-4)13-5(12)6(7,8)9/h2-3H,1H3
InChIKeyWNJLRZCTNZCLMD-UHFFFAOYSA-N
MW194.11 g/mol
LogP0.71
Rot. Bonds1

About (4-methylimidazol-1-yl) 2,2,2-trifluoroacetate

(4-methylimidazol-1-yl) 2,2,2-trifluoroacetate (PubChem CID 140576724) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is (4-methylimidazol-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-methylimidazol-1-yl) 2,2,2-trifluoroacetate
PubChem CID140576724
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name(4-methylimidazol-1-yl) 2,2,2-trifluoroacetate
SMILESCc1cn(OC(=O)C(F)(F)F)cn1
InChIInChI=1S/C6H5F3N2O2/c1-4-2-11(3-10-4)13-5(12)6(7,8)9/h2-3H,1H3
InChIKeyWNJLRZCTNZCLMD-UHFFFAOYSA-N
XLogP0.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylimidazol-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-methylimidazol-1-yl) 2,2,2-trifluoroacetate (CID 140576724) is (4-methylimidazol-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-methylimidazol-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-methylimidazol-1-yl) 2,2,2-trifluoroacetate is Cc1cn(OC(=O)C(F)(F)F)cn1.
What is the InChIKey of (4-methylimidazol-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is WNJLRZCTNZCLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c1-4-2-11(3-10-4)13-5(12)6(7,8)9/h2-3H,1H3.
What are the key properties of (4-methylimidazol-1-yl) 2,2,2-trifluoroacetate?
(4-methylimidazol-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 194.11 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylimidazol-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 140576724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).