tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate

C20H19F5O4 — CID 154645445

IUPACtert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
SMILESCOc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)OC(C)(C)C)ccc(F)c1F
InChIInChI=1S/C20H19F5O4/c1-10-11(20(23,24)25)6-8-13(15(10)18(26)29-19(2,3)4)28-14-9-7-12(21)16(22)17(14)27-5/h6-9H,1-5H3
InChIKeyJZCBPJIEPNQQGG-UHFFFAOYSA-N
MW418.36 g/mol
LogP6.05
Rot. Bonds4

About tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate

tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate (PubChem CID 154645445) has the molecular formula C20H19F5O4 and a molecular weight of 418.36 g/mol. Its IUPAC name is tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
PubChem CID154645445
Molecular FormulaC20H19F5O4
Molecular Weight418.36 g/mol
Exact Mass418.12
IUPAC Nametert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
SMILESCOc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)OC(C)(C)C)ccc(F)c1F
InChIInChI=1S/C20H19F5O4/c1-10-11(20(23,24)25)6-8-13(15(10)18(26)29-19(2,3)4)28-14-9-7-12(21)16(22)17(14)27-5/h6-9H,1-5H3
InChIKeyJZCBPJIEPNQQGG-UHFFFAOYSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate (CID 154645445) is tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate is COc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)OC(C)(C)C)ccc(F)c1F.
What is the InChIKey of tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate?
The InChIKey is JZCBPJIEPNQQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5O4/c1-10-11(20(23,24)25)6-8-13(15(10)18(26)29-19(2,3)4)28-14-9-7-12(21)16(22)17(14)27-5/h6-9H,1-5H3.
What are the key properties of tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate?
tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate has a molecular weight of 418.36 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 154645445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).