1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone

C20H20BrF3O2S — CID 71471507

IUPAC1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone
SMILESCOc1c(Br)cc(C(=O)CSc2ccccc2C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C20H20BrF3O2S/c1-19(2,3)14-9-12(10-15(21)18(14)26-4)16(25)11-27-17-8-6-5-7-13(17)20(22,23)24/h5-10H,11H2,1-4H3
InChIKeyZPQDAPDZZOBEAY-UHFFFAOYSA-N
MW461.34 g/mol
LogP6.75
Rot. Bonds5

About 1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone

1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone (PubChem CID 71471507) has the molecular formula C20H20BrF3O2S and a molecular weight of 461.34 g/mol. Its IUPAC name is 1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone
PubChem CID71471507
Molecular FormulaC20H20BrF3O2S
Molecular Weight461.34 g/mol
Exact Mass460.03
IUPAC Name1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone
SMILESCOc1c(Br)cc(C(=O)CSc2ccccc2C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C20H20BrF3O2S/c1-19(2,3)14-9-12(10-15(21)18(14)26-4)16(25)11-27-17-8-6-5-7-13(17)20(22,23)24/h5-10H,11H2,1-4H3
InChIKeyZPQDAPDZZOBEAY-UHFFFAOYSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.34
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone?
The IUPAC name of 1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone (CID 71471507) is 1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone.
What is the SMILES notation for 1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone?
The canonical SMILES for 1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone is COc1c(Br)cc(C(=O)CSc2ccccc2C(F)(F)F)cc1C(C)(C)C.
What is the InChIKey of 1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone?
The InChIKey is ZPQDAPDZZOBEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3O2S/c1-19(2,3)14-9-12(10-15(21)18(14)26-4)16(25)11-27-17-8-6-5-7-13(17)20(22,23)24/h5-10H,11H2,1-4H3.
What are the key properties of 1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone?
1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone has a molecular weight of 461.34 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethanone is sourced from PubChem (CID 71471507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).