2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C8H4BrF6NO — CID 122622770

IUPAC2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4BrF6NO/c9-4-1-2-5(16-3-4)6(17,7(10,11)12)8(13,14)15/h1-3,17H
InChIKeyXBAXZJWJBOOIMM-UHFFFAOYSA-N
MW324.02 g/mol
LogP3.16
Rot. Bonds1

About 2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 122622770) has the molecular formula C8H4BrF6NO and a molecular weight of 324.02 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID122622770
Molecular FormulaC8H4BrF6NO
Molecular Weight324.02 g/mol
Exact Mass322.94
IUPAC Name2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4BrF6NO/c9-4-1-2-5(16-3-4)6(17,7(10,11)12)8(13,14)15/h1-3,17H
InChIKeyXBAXZJWJBOOIMM-UHFFFAOYSA-N
XLogP3.16
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.02
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 122622770) is 2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is XBAXZJWJBOOIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF6NO/c9-4-1-2-5(16-3-4)6(17,7(10,11)12)8(13,14)15/h1-3,17H.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 324.02 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 122622770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).