1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol

C9H10BrF2NO — CID 118670698

IUPAC1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol
SMILESCC(F)(F)CC(O)c1cccc(Br)n1
InChIInChI=1S/C9H10BrF2NO/c1-9(11,12)5-7(14)6-3-2-4-8(10)13-6/h2-4,7,14H,5H2,1H3
InChIKeyBQMMAEAYIUCFLW-UHFFFAOYSA-N
MW266.08 g/mol
LogP2.92
Rot. Bonds3

About 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol

1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol (PubChem CID 118670698) has the molecular formula C9H10BrF2NO and a molecular weight of 266.08 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol
PubChem CID118670698
Molecular FormulaC9H10BrF2NO
Molecular Weight266.08 g/mol
Exact Mass264.99
IUPAC Name1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol
SMILESCC(F)(F)CC(O)c1cccc(Br)n1
InChIInChI=1S/C9H10BrF2NO/c1-9(11,12)5-7(14)6-3-2-4-8(10)13-6/h2-4,7,14H,5H2,1H3
InChIKeyBQMMAEAYIUCFLW-UHFFFAOYSA-N
XLogP2.92
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol (CID 118670698) is 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol is CC(F)(F)CC(O)c1cccc(Br)n1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol?
The InChIKey is BQMMAEAYIUCFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2NO/c1-9(11,12)5-7(14)6-3-2-4-8(10)13-6/h2-4,7,14H,5H2,1H3.
What are the key properties of 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol?
1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol has a molecular weight of 266.08 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-ol is sourced from PubChem (CID 118670698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).