4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol

C20H25Br2FN2O4 — CID 161266100

IUPAC4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol
SMILESBrc1ccnc(OC2CCCOC2)c1.Fc1cc(Br)ccn1.OC1CCCOC1
InChIInChI=1S/C10H12BrNO2.C5H3BrFN.C5H10O2/c11-8-3-4-12-10(6-8)14-9-2-1-5-13-7-9;6-4-1-2-8-5(7)3-4;6-5-2-1-3-7-4-5/h3-4,6,9H,1-2,5,7H2;1-3H;5-6H,1-4H2
InChIKeyVDEYVMSRDRZOHL-UHFFFAOYSA-N
MW536.24 g/mol
LogP4.54
Rot. Bonds2

About 4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol

4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol (PubChem CID 161266100) has the molecular formula C20H25Br2FN2O4 and a molecular weight of 536.24 g/mol. Its IUPAC name is 4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol.

Molecular Properties

Compound Name4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol
PubChem CID161266100
Molecular FormulaC20H25Br2FN2O4
Molecular Weight536.24 g/mol
Exact Mass534.02
IUPAC Name4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol
SMILESBrc1ccnc(OC2CCCOC2)c1.Fc1cc(Br)ccn1.OC1CCCOC1
InChIInChI=1S/C10H12BrNO2.C5H3BrFN.C5H10O2/c11-8-3-4-12-10(6-8)14-9-2-1-5-13-7-9;6-4-1-2-8-5(7)3-4;6-5-2-1-3-7-4-5/h3-4,6,9H,1-2,5,7H2;1-3H;5-6H,1-4H2
InChIKeyVDEYVMSRDRZOHL-UHFFFAOYSA-N
XLogP4.54
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.24
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol?
The IUPAC name of 4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol (CID 161266100) is 4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol.
What is the SMILES notation for 4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol?
The canonical SMILES for 4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol is Brc1ccnc(OC2CCCOC2)c1.Fc1cc(Br)ccn1.OC1CCCOC1.
What is the InChIKey of 4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol?
The InChIKey is VDEYVMSRDRZOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2.C5H3BrFN.C5H10O2/c11-8-3-4-12-10(6-8)14-9-2-1-5-13-7-9;6-4-1-2-8-5(7)3-4;6-5-2-1-3-7-4-5/h3-4,6,9H,1-2,5,7H2;1-3H;5-6H,1-4H2.
What are the key properties of 4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol?
4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol has a molecular weight of 536.24 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoropyridine;4-bromo-2-(oxan-3-yloxy)pyridine;oxan-3-ol is sourced from PubChem (CID 161266100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).