[1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate

C11H12BrF2NO2 — CID 118663771

IUPAC[1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate
SMILESCC(=O)OC(CC(C)(F)F)c1cccc(Br)n1
InChIInChI=1S/C11H12BrF2NO2/c1-7(16)17-9(6-11(2,13)14)8-4-3-5-10(12)15-8/h3-5,9H,6H2,1-2H3
InChIKeyVPNXEJJGTMCOMP-UHFFFAOYSA-N
MW308.12 g/mol
LogP3.49
Rot. Bonds4

About [1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate

[1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate (PubChem CID 118663771) has the molecular formula C11H12BrF2NO2 and a molecular weight of 308.12 g/mol. Its IUPAC name is [1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate.

Molecular Properties

Compound Name[1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate
PubChem CID118663771
Molecular FormulaC11H12BrF2NO2
Molecular Weight308.12 g/mol
Exact Mass307.00
IUPAC Name[1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate
SMILESCC(=O)OC(CC(C)(F)F)c1cccc(Br)n1
InChIInChI=1S/C11H12BrF2NO2/c1-7(16)17-9(6-11(2,13)14)8-4-3-5-10(12)15-8/h3-5,9H,6H2,1-2H3
InChIKeyVPNXEJJGTMCOMP-UHFFFAOYSA-N
XLogP3.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-difluorobutyl] acetate?
The IUPAC name of [1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate (CID 118663771) is [1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate.
What is the SMILES notation for [1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate?
The canonical SMILES for [1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate is CC(=O)OC(CC(C)(F)F)c1cccc(Br)n1.
What is the InChIKey of [1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate?
The InChIKey is VPNXEJJGTMCOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO2/c1-7(16)17-9(6-11(2,13)14)8-4-3-5-10(12)15-8/h3-5,9H,6H2,1-2H3.
What are the key properties of [1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate?
[1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate has a molecular weight of 308.12 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-2-pyridinyl)-3,3-difluorobutyl] acetate is sourced from PubChem (CID 118663771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).