3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile

C13H8BrFN2O — CID 107396789

IUPAC3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(COc2ccc(Br)nc2)c1
InChIInChI=1S/C13H8BrFN2O/c14-13-2-1-12(7-17-13)18-8-10-3-9(6-16)4-11(15)5-10/h1-5,7H,8H2
InChIKeyOMFRYIVLNPKWSF-UHFFFAOYSA-N
MW307.12 g/mol
LogP3.43
Rot. Bonds3

About 3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile

3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile (PubChem CID 107396789) has the molecular formula C13H8BrFN2O and a molecular weight of 307.12 g/mol. Its IUPAC name is 3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile
PubChem CID107396789
Molecular FormulaC13H8BrFN2O
Molecular Weight307.12 g/mol
Exact Mass305.98
IUPAC Name3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(COc2ccc(Br)nc2)c1
InChIInChI=1S/C13H8BrFN2O/c14-13-2-1-12(7-17-13)18-8-10-3-9(6-16)4-11(15)5-10/h1-5,7H,8H2
InChIKeyOMFRYIVLNPKWSF-UHFFFAOYSA-N
XLogP3.43
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 53.43
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 3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile (CID 107396789) is 3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(COc2ccc(Br)nc2)c1.
What is the InChIKey of 3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile?
The InChIKey is OMFRYIVLNPKWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O/c14-13-2-1-12(7-17-13)18-8-10-3-9(6-16)4-11(15)5-10/h1-5,7H,8H2.
What are the key properties of 3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile?
3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile has a molecular weight of 307.12 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile is sourced from PubChem (CID 107396789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).