4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile

C13H8ClFN2O — CID 134611185

IUPAC4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cccc(Cl)n2)c(F)c1
InChIInChI=1S/C13H8ClFN2O/c14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15/h1-6H,8H2
InChIKeyBSCXJGYBFUSMSF-UHFFFAOYSA-N
MW262.67 g/mol
LogP3.32
Rot. Bonds3

About 4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile

4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile (PubChem CID 134611185) has the molecular formula C13H8ClFN2O and a molecular weight of 262.67 g/mol. Its IUPAC name is 4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
PubChem CID134611185
Molecular FormulaC13H8ClFN2O
Molecular Weight262.67 g/mol
Exact Mass262.03
IUPAC Name4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cccc(Cl)n2)c(F)c1
InChIInChI=1S/C13H8ClFN2O/c14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15/h1-6H,8H2
InChIKeyBSCXJGYBFUSMSF-UHFFFAOYSA-N
XLogP3.32
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 53.32
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 4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile (CID 134611185) is 4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2cccc(Cl)n2)c(F)c1.
What is the InChIKey of 4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile?
The InChIKey is BSCXJGYBFUSMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O/c14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15/h1-6H,8H2.
What are the key properties of 4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile?
4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile has a molecular weight of 262.67 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 134611185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).