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

C7H5BrF3NO2 — CID 71418868

IUPAC1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol
SMILESOC(O)(c1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C7H5BrF3NO2/c8-4-1-2-5(12-3-4)6(13,14)7(9,10)11/h1-3,13-14H
InChIKeyASEUKVVZAWQBOB-UHFFFAOYSA-N
MW272.02 g/mol
LogP1.54
Rot. Bonds1

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

1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol (PubChem CID 71418868) has the molecular formula C7H5BrF3NO2 and a molecular weight of 272.02 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol
PubChem CID71418868
Molecular FormulaC7H5BrF3NO2
Molecular Weight272.02 g/mol
Exact Mass270.95
IUPAC Name1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol
SMILESOC(O)(c1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C7H5BrF3NO2/c8-4-1-2-5(12-3-4)6(13,14)7(9,10)11/h1-3,13-14H
InChIKeyASEUKVVZAWQBOB-UHFFFAOYSA-N
XLogP1.54
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.02
LogP ≤ 51.54
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-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol (CID 71418868) is 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol is OC(O)(c1ccc(Br)cn1)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
The InChIKey is ASEUKVVZAWQBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO2/c8-4-1-2-5(12-3-4)6(13,14)7(9,10)11/h1-3,13-14H.
What are the key properties of 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol has a molecular weight of 272.02 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 71418868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).