2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C15H13BrF3NO2 — CID 90985655

IUPAC2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccc(Br)c(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C15H13BrF3NO2/c16-12-6-5-8(7-11(12)15(17,18)19)20-13(21)9-3-1-2-4-10(9)14(20)22/h5-7,21-22H,1-4H2
InChIKeyBZEYIBGKHCHDME-UHFFFAOYSA-N
MW376.17 g/mol
LogP4.55
Rot. Bonds1

About 2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 90985655) has the molecular formula C15H13BrF3NO2 and a molecular weight of 376.17 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID90985655
Molecular FormulaC15H13BrF3NO2
Molecular Weight376.17 g/mol
Exact Mass375.01
IUPAC Name2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccc(Br)c(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C15H13BrF3NO2/c16-12-6-5-8(7-11(12)15(17,18)19)20-13(21)9-3-1-2-4-10(9)14(20)22/h5-7,21-22H,1-4H2
InChIKeyBZEYIBGKHCHDME-UHFFFAOYSA-N
XLogP4.55
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 90985655) is 2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1-c1ccc(Br)c(C(F)(F)F)c1)CCCC2.
What is the InChIKey of 2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is BZEYIBGKHCHDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO2/c16-12-6-5-8(7-11(12)15(17,18)19)20-13(21)9-3-1-2-4-10(9)14(20)22/h5-7,21-22H,1-4H2.
What are the key properties of 2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 376.17 g/mol, XLogP of 4.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 90985655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).