[4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate

C16H17F3N2O3 — CID 70533004

IUPAC[4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C(C)C(F)F)C(Oc1ccc(F)cc1)n1ccnc1
InChIInChI=1S/C16H17F3N2O3/c1-10(15(18)19)14(23-11(2)22)16(21-8-7-20-9-21)24-13-5-3-12(17)4-6-13/h3-10,14-16H,1-2H3
InChIKeyXLJJEFRCDGDOAP-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.43
Rot. Bonds7

About [4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate

[4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate (PubChem CID 70533004) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is [4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate.

Molecular Properties

Compound Name[4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate
PubChem CID70533004
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name[4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C(C)C(F)F)C(Oc1ccc(F)cc1)n1ccnc1
InChIInChI=1S/C16H17F3N2O3/c1-10(15(18)19)14(23-11(2)22)16(21-8-7-20-9-21)24-13-5-3-12(17)4-6-13/h3-10,14-16H,1-2H3
InChIKeyXLJJEFRCDGDOAP-UHFFFAOYSA-N
XLogP3.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate?
The IUPAC name of [4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate (CID 70533004) is [4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate.
What is the SMILES notation for [4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate?
The canonical SMILES for [4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate is CC(=O)OC(C(C)C(F)F)C(Oc1ccc(F)cc1)n1ccnc1.
What is the InChIKey of [4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate?
The InChIKey is XLJJEFRCDGDOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-10(15(18)19)14(23-11(2)22)16(21-8-7-20-9-21)24-13-5-3-12(17)4-6-13/h3-10,14-16H,1-2H3.
What are the key properties of [4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate?
[4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate has a molecular weight of 342.32 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-1-(4-fluorophenoxy)-1-imidazol-1-yl-3-methylbutan-2-yl] acetate is sourced from PubChem (CID 70533004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).