[1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate

C18H21F3N2O3 — CID 21320034

IUPAC[1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate
SMILESCC(=O)OC(C(Oc1cccc(C(F)(F)F)c1)n1ccnc1)C(C)(C)C
InChIInChI=1S/C18H21F3N2O3/c1-12(24)25-15(17(2,3)4)16(23-9-8-22-11-23)26-14-7-5-6-13(10-14)18(19,20)21/h5-11,15-16H,1-4H3
InChIKeyUTIPYDXPBLTLMJ-UHFFFAOYSA-N
MW370.37 g/mol
LogP4.46
Rot. Bonds5

About [1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate

[1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate (PubChem CID 21320034) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is [1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate.

Molecular Properties

Compound Name[1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate
PubChem CID21320034
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name[1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate
SMILESCC(=O)OC(C(Oc1cccc(C(F)(F)F)c1)n1ccnc1)C(C)(C)C
InChIInChI=1S/C18H21F3N2O3/c1-12(24)25-15(17(2,3)4)16(23-9-8-22-11-23)26-14-7-5-6-13(10-14)18(19,20)21/h5-11,15-16H,1-4H3
InChIKeyUTIPYDXPBLTLMJ-UHFFFAOYSA-N
XLogP4.46
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate?
The IUPAC name of [1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate (CID 21320034) is [1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate.
What is the SMILES notation for [1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate?
The canonical SMILES for [1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate is CC(=O)OC(C(Oc1cccc(C(F)(F)F)c1)n1ccnc1)C(C)(C)C.
What is the InChIKey of [1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate?
The InChIKey is UTIPYDXPBLTLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-12(24)25-15(17(2,3)4)16(23-9-8-22-11-23)26-14-7-5-6-13(10-14)18(19,20)21/h5-11,15-16H,1-4H3.
What are the key properties of [1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate?
[1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate has a molecular weight of 370.37 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-imidazol-1-yl-3,3-dimethyl-1-[3-(trifluoromethyl)phenoxy]butan-2-yl] acetate is sourced from PubChem (CID 21320034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).