1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one

C14H16BrFO3 — CID 118256250

IUPAC1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one
SMILESCC(=O)Cc1c(F)cc(Br)cc1OC1CCOCC1
InChIInChI=1S/C14H16BrFO3/c1-9(17)6-12-13(16)7-10(15)8-14(12)19-11-2-4-18-5-3-11/h7-8,11H,2-6H2,1H3
InChIKeyWUWSHGUBIKESQW-UHFFFAOYSA-N
MW331.18 g/mol
LogP3.28
Rot. Bonds4

About 1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one

1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one (PubChem CID 118256250) has the molecular formula C14H16BrFO3 and a molecular weight of 331.18 g/mol. Its IUPAC name is 1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one
PubChem CID118256250
Molecular FormulaC14H16BrFO3
Molecular Weight331.18 g/mol
Exact Mass330.03
IUPAC Name1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one
SMILESCC(=O)Cc1c(F)cc(Br)cc1OC1CCOCC1
InChIInChI=1S/C14H16BrFO3/c1-9(17)6-12-13(16)7-10(15)8-14(12)19-11-2-4-18-5-3-11/h7-8,11H,2-6H2,1H3
InChIKeyWUWSHGUBIKESQW-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one?
The IUPAC name of 1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one (CID 118256250) is 1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one?
The canonical SMILES for 1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one is CC(=O)Cc1c(F)cc(Br)cc1OC1CCOCC1.
What is the InChIKey of 1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one?
The InChIKey is WUWSHGUBIKESQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO3/c1-9(17)6-12-13(16)7-10(15)8-14(12)19-11-2-4-18-5-3-11/h7-8,11H,2-6H2,1H3.
What are the key properties of 1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one?
1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one has a molecular weight of 331.18 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-fluoro-6-(oxan-4-yloxy)phenyl]propan-2-one is sourced from PubChem (CID 118256250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).