2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane

C19H20BrFO3 — CID 67235492

IUPAC2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane
SMILESFc1cc(OCc2ccccc2)c(COC2CCCCO2)cc1Br
InChIInChI=1S/C19H20BrFO3/c20-16-10-15(13-24-19-8-4-5-9-22-19)18(11-17(16)21)23-12-14-6-2-1-3-7-14/h1-3,6-7,10-11,19H,4-5,8-9,12-13H2
InChIKeyKFMRCUYVICOQGM-UHFFFAOYSA-N
MW395.27 g/mol
LogP5.21
Rot. Bonds6

About 2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane

2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane (PubChem CID 67235492) has the molecular formula C19H20BrFO3 and a molecular weight of 395.27 g/mol. Its IUPAC name is 2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane.

Molecular Properties

Compound Name2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane
PubChem CID67235492
Molecular FormulaC19H20BrFO3
Molecular Weight395.27 g/mol
Exact Mass394.06
IUPAC Name2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane
SMILESFc1cc(OCc2ccccc2)c(COC2CCCCO2)cc1Br
InChIInChI=1S/C19H20BrFO3/c20-16-10-15(13-24-19-8-4-5-9-22-19)18(11-17(16)21)23-12-14-6-2-1-3-7-14/h1-3,6-7,10-11,19H,4-5,8-9,12-13H2
InChIKeyKFMRCUYVICOQGM-UHFFFAOYSA-N
XLogP5.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.27
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane?
The IUPAC name of 2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane (CID 67235492) is 2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane.
What is the SMILES notation for 2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane?
The canonical SMILES for 2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane is Fc1cc(OCc2ccccc2)c(COC2CCCCO2)cc1Br.
What is the InChIKey of 2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane?
The InChIKey is KFMRCUYVICOQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFO3/c20-16-10-15(13-24-19-8-4-5-9-22-19)18(11-17(16)21)23-12-14-6-2-1-3-7-14/h1-3,6-7,10-11,19H,4-5,8-9,12-13H2.
What are the key properties of 2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane?
2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane has a molecular weight of 395.27 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-fluoro-2-phenylmethoxyphenyl)methoxy]oxane is sourced from PubChem (CID 67235492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).