4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile

C15H12BrFN2O2 — CID 166136406

IUPAC4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile
SMILESN#Cc1ccc(COc2ccc(F)c(Br)n2)c(CCO)c1
InChIInChI=1S/C15H12BrFN2O2/c16-15-13(17)3-4-14(19-15)21-9-12-2-1-10(8-18)7-11(12)5-6-20/h1-4,7,20H,5-6,9H2
InChIKeyDLIXSDVLHPKKOP-UHFFFAOYSA-N
MW351.18 g/mol
LogP2.97
Rot. Bonds5

About 4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile

4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile (PubChem CID 166136406) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile
PubChem CID166136406
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC Name4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile
SMILESN#Cc1ccc(COc2ccc(F)c(Br)n2)c(CCO)c1
InChIInChI=1S/C15H12BrFN2O2/c16-15-13(17)3-4-14(19-15)21-9-12-2-1-10(8-18)7-11(12)5-6-20/h1-4,7,20H,5-6,9H2
InChIKeyDLIXSDVLHPKKOP-UHFFFAOYSA-N
XLogP2.97
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile?
The IUPAC name of 4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile (CID 166136406) is 4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile.
What is the SMILES notation for 4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile?
The canonical SMILES for 4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile is N#Cc1ccc(COc2ccc(F)c(Br)n2)c(CCO)c1.
What is the InChIKey of 4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile?
The InChIKey is DLIXSDVLHPKKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c16-15-13(17)3-4-14(19-15)21-9-12-2-1-10(8-18)7-11(12)5-6-20/h1-4,7,20H,5-6,9H2.
What are the key properties of 4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile?
4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile has a molecular weight of 351.18 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile is sourced from PubChem (CID 166136406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).