[4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate

C17H19F3N2O3 — CID 57306489

IUPAC[4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C(Oc1ccc(F)cc1)n1ccnc1)C(C)(CF)CF
InChIInChI=1S/C17H19F3N2O3/c1-12(23)24-15(17(2,9-18)10-19)16(22-8-7-21-11-22)25-14-5-3-13(20)4-6-14/h3-8,11,15-16H,9-10H2,1-2H3
InChIKeyXKZDTPULCAELFU-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.48
Rot. Bonds8

About [4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate

[4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate (PubChem CID 57306489) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is [4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate.

Molecular Properties

Compound Name[4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate
PubChem CID57306489
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name[4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C(Oc1ccc(F)cc1)n1ccnc1)C(C)(CF)CF
InChIInChI=1S/C17H19F3N2O3/c1-12(23)24-15(17(2,9-18)10-19)16(22-8-7-21-11-22)25-14-5-3-13(20)4-6-14/h3-8,11,15-16H,9-10H2,1-2H3
InChIKeyXKZDTPULCAELFU-UHFFFAOYSA-N
XLogP3.48
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate?
The IUPAC name of [4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate (CID 57306489) is [4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate.
What is the SMILES notation for [4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate?
The canonical SMILES for [4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate is CC(=O)OC(C(Oc1ccc(F)cc1)n1ccnc1)C(C)(CF)CF.
What is the InChIKey of [4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate?
The InChIKey is XKZDTPULCAELFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-12(23)24-15(17(2,9-18)10-19)16(22-8-7-21-11-22)25-14-5-3-13(20)4-6-14/h3-8,11,15-16H,9-10H2,1-2H3.
What are the key properties of [4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate?
[4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate has a molecular weight of 356.34 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(fluoromethyl)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate is sourced from PubChem (CID 57306489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).