1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol

C9H6BrF3N2O — CID 167090743

IUPAC1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol
SMILESOC(c1c[nH]c2ncc(Br)cc12)C(F)(F)F
InChIInChI=1S/C9H6BrF3N2O/c10-4-1-5-6(7(16)9(11,12)13)3-15-8(5)14-2-4/h1-3,7,16H,(H,14,15)
InChIKeyJYQZZFVASWJOHB-UHFFFAOYSA-N
MW295.06 g/mol
LogP2.92
Rot. Bonds1

About 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol (PubChem CID 167090743) has the molecular formula C9H6BrF3N2O and a molecular weight of 295.06 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol
PubChem CID167090743
Molecular FormulaC9H6BrF3N2O
Molecular Weight295.06 g/mol
Exact Mass293.96
IUPAC Name1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol
SMILESOC(c1c[nH]c2ncc(Br)cc12)C(F)(F)F
InChIInChI=1S/C9H6BrF3N2O/c10-4-1-5-6(7(16)9(11,12)13)3-15-8(5)14-2-4/h1-3,7,16H,(H,14,15)
InChIKeyJYQZZFVASWJOHB-UHFFFAOYSA-N
XLogP2.92
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.06
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol (CID 167090743) is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol is OC(c1c[nH]c2ncc(Br)cc12)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol?
The InChIKey is JYQZZFVASWJOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O/c10-4-1-5-6(7(16)9(11,12)13)3-15-8(5)14-2-4/h1-3,7,16H,(H,14,15).
What are the key properties of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol?
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol has a molecular weight of 295.06 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 167090743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).