1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol

C13H10BrF6NO2 — CID 123796879

IUPAC1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol
SMILESOC(c1cn(CCOC(F)(F)F)c2cccc(Br)c12)C(F)(F)F
InChIInChI=1S/C13H10BrF6NO2/c14-8-2-1-3-9-10(8)7(11(22)12(15,16)17)6-21(9)4-5-23-13(18,19)20/h1-3,6,11,22H,4-5H2
InChIKeyWUQBRUWAPOEAQE-UHFFFAOYSA-N
MW406.12 g/mol
LogP4.54
Rot. Bonds4

About 1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol

1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol (PubChem CID 123796879) has the molecular formula C13H10BrF6NO2 and a molecular weight of 406.12 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol
PubChem CID123796879
Molecular FormulaC13H10BrF6NO2
Molecular Weight406.12 g/mol
Exact Mass404.98
IUPAC Name1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol
SMILESOC(c1cn(CCOC(F)(F)F)c2cccc(Br)c12)C(F)(F)F
InChIInChI=1S/C13H10BrF6NO2/c14-8-2-1-3-9-10(8)7(11(22)12(15,16)17)6-21(9)4-5-23-13(18,19)20/h1-3,6,11,22H,4-5H2
InChIKeyWUQBRUWAPOEAQE-UHFFFAOYSA-N
XLogP4.54
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.12
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol (CID 123796879) is 1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol is OC(c1cn(CCOC(F)(F)F)c2cccc(Br)c12)C(F)(F)F.
What is the InChIKey of 1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol?
The InChIKey is WUQBRUWAPOEAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF6NO2/c14-8-2-1-3-9-10(8)7(11(22)12(15,16)17)6-21(9)4-5-23-13(18,19)20/h1-3,6,11,22H,4-5H2.
What are the key properties of 1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol?
1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol has a molecular weight of 406.12 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(trifluoromethoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 123796879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).