1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol

C8H7BrF3NO2 — CID 71115050

IUPAC1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol
SMILESCc1cc(C(O)(O)C(F)(F)F)ncc1Br
InChIInChI=1S/C8H7BrF3NO2/c1-4-2-6(13-3-5(4)9)7(14,15)8(10,11)12/h2-3,14-15H,1H3
InChIKeyKWSRXNYCFWQPOQ-UHFFFAOYSA-N
MW286.05 g/mol
LogP1.85
Rot. Bonds1

About 1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol

1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol (PubChem CID 71115050) has the molecular formula C8H7BrF3NO2 and a molecular weight of 286.05 g/mol. Its IUPAC name is 1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol
PubChem CID71115050
Molecular FormulaC8H7BrF3NO2
Molecular Weight286.05 g/mol
Exact Mass284.96
IUPAC Name1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol
SMILESCc1cc(C(O)(O)C(F)(F)F)ncc1Br
InChIInChI=1S/C8H7BrF3NO2/c1-4-2-6(13-3-5(4)9)7(14,15)8(10,11)12/h2-3,14-15H,1H3
InChIKeyKWSRXNYCFWQPOQ-UHFFFAOYSA-N
XLogP1.85
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol (CID 71115050) is 1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol is Cc1cc(C(O)(O)C(F)(F)F)ncc1Br.
What is the InChIKey of 1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
The InChIKey is KWSRXNYCFWQPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2/c1-4-2-6(13-3-5(4)9)7(14,15)8(10,11)12/h2-3,14-15H,1H3.
What are the key properties of 1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol has a molecular weight of 286.05 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methyl-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 71115050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).