1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol

C7H5BrF3NO — CID 69174279

IUPAC1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol
SMILESOC(c1ccncc1Br)C(F)(F)F
InChIInChI=1S/C7H5BrF3NO/c8-5-3-12-2-1-4(5)6(13)7(9,10)11/h1-3,6,13H
InChIKeyLKXLQKSPUWXKFW-UHFFFAOYSA-N
MW256.02 g/mol
LogP2.44
Rot. Bonds1

About 1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol

1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol (PubChem CID 69174279) has the molecular formula C7H5BrF3NO and a molecular weight of 256.02 g/mol. Its IUPAC name is 1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol
PubChem CID69174279
Molecular FormulaC7H5BrF3NO
Molecular Weight256.02 g/mol
Exact Mass254.95
IUPAC Name1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol
SMILESOC(c1ccncc1Br)C(F)(F)F
InChIInChI=1S/C7H5BrF3NO/c8-5-3-12-2-1-4(5)6(13)7(9,10)11/h1-3,6,13H
InChIKeyLKXLQKSPUWXKFW-UHFFFAOYSA-N
XLogP2.44
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.02
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol (CID 69174279) is 1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol is OC(c1ccncc1Br)C(F)(F)F.
What is the InChIKey of 1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol?
The InChIKey is LKXLQKSPUWXKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO/c8-5-3-12-2-1-4(5)6(13)7(9,10)11/h1-3,6,13H.
What are the key properties of 1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol?
1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol has a molecular weight of 256.02 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-pyridinyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 69174279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).