2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane

C18H18BrFO — CID 20724130

IUPAC2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane
SMILESFc1cc(Br)ccc1-c1ccc(CC2CCCCO2)cc1
InChIInChI=1S/C18H18BrFO/c19-15-8-9-17(18(20)12-15)14-6-4-13(5-7-14)11-16-3-1-2-10-21-16/h4-9,12,16H,1-3,10-11H2
InChIKeyBXIHPAURISGKSX-UHFFFAOYSA-N
MW349.24 g/mol
LogP5.37
Rot. Bonds3

About 2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane

2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane (PubChem CID 20724130) has the molecular formula C18H18BrFO and a molecular weight of 349.24 g/mol. Its IUPAC name is 2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane.

Molecular Properties

Compound Name2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane
PubChem CID20724130
Molecular FormulaC18H18BrFO
Molecular Weight349.24 g/mol
Exact Mass348.05
IUPAC Name2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane
SMILESFc1cc(Br)ccc1-c1ccc(CC2CCCCO2)cc1
InChIInChI=1S/C18H18BrFO/c19-15-8-9-17(18(20)12-15)14-6-4-13(5-7-14)11-16-3-1-2-10-21-16/h4-9,12,16H,1-3,10-11H2
InChIKeyBXIHPAURISGKSX-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.24
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane?
The IUPAC name of 2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane (CID 20724130) is 2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane.
What is the SMILES notation for 2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane?
The canonical SMILES for 2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane is Fc1cc(Br)ccc1-c1ccc(CC2CCCCO2)cc1.
What is the InChIKey of 2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane?
The InChIKey is BXIHPAURISGKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO/c19-15-8-9-17(18(20)12-15)14-6-4-13(5-7-14)11-16-3-1-2-10-21-16/h4-9,12,16H,1-3,10-11H2.
What are the key properties of 2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane?
2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane has a molecular weight of 349.24 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromo-2-fluorophenyl)phenyl]methyl]oxane is sourced from PubChem (CID 20724130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).