[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate

C13H11F3N2O2 — CID 174784806

IUPAC[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate
SMILESCC(=O)Oc1cncn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c1-9(19)20-12-6-17-8-18(12)7-10-2-4-11(5-3-10)13(14,15)16/h2-6,8H,7H2,1H3
InChIKeyUBZBGCYDEOMGNR-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.88
Rot. Bonds3

About [3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate

[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate (PubChem CID 174784806) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is [3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate.

Molecular Properties

Compound Name[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate
PubChem CID174784806
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate
SMILESCC(=O)Oc1cncn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c1-9(19)20-12-6-17-8-18(12)7-10-2-4-11(5-3-10)13(14,15)16/h2-6,8H,7H2,1H3
InChIKeyUBZBGCYDEOMGNR-UHFFFAOYSA-N
XLogP2.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate?
The IUPAC name of [3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate (CID 174784806) is [3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate.
What is the SMILES notation for [3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate?
The canonical SMILES for [3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate is CC(=O)Oc1cncn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate?
The InChIKey is UBZBGCYDEOMGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-9(19)20-12-6-17-8-18(12)7-10-2-4-11(5-3-10)13(14,15)16/h2-6,8H,7H2,1H3.
What are the key properties of [3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate?
[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate has a molecular weight of 284.24 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl] acetate is sourced from PubChem (CID 174784806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).