1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone

C16H14BrFO3 — CID 63069027

IUPAC1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)cc1OCCOc1cccc(Br)c1
InChIInChI=1S/C16H14BrFO3/c1-11(19)15-6-5-13(18)10-16(15)21-8-7-20-14-4-2-3-12(17)9-14/h2-6,9-10H,7-8H2,1H3
InChIKeyUXMDGWWIVLOCEE-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.25
Rot. Bonds6

About 1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone

1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone (PubChem CID 63069027) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is 1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone
PubChem CID63069027
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Name1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)cc1OCCOc1cccc(Br)c1
InChIInChI=1S/C16H14BrFO3/c1-11(19)15-6-5-13(18)10-16(15)21-8-7-20-14-4-2-3-12(17)9-14/h2-6,9-10H,7-8H2,1H3
InChIKeyUXMDGWWIVLOCEE-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-bromoethoxy)-4-fluorophenyl]ethanone
CID 63069077
1-[2-[2-(4-bromophenoxy)ethoxy]-5-fluorophenyl]ethanone
CID 78906384
1-[5-fluoro-2-[2-(4-fluorophenoxy)ethoxy]phenyl]ethanone
CID 112787668
2-[2-(3-bromophenoxy)ethoxy]-4-chlorobenzoic acid
CID 45418932
1-(2-ethoxy-4-fluorophenyl)ethanone
CID 63067474
1-[2-[2-(3,5-difluorophenoxy)ethoxy]phenyl]ethanone
CID 62400880
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966600
1-[4-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]ethanone
CID 63774355
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone
CID 82971528
1-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]ethanone
CID 112769767
2-(3-bromophenoxy)-1-(2,5-difluorophenyl)ethanone
CID 60625676

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone (CID 63069027) is 1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone is CC(=O)c1ccc(F)cc1OCCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone?
The InChIKey is UXMDGWWIVLOCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c1-11(19)15-6-5-13(18)10-16(15)21-8-7-20-14-4-2-3-12(17)9-14/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone?
1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone has a molecular weight of 353.19 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-bromophenoxy)ethoxy]-4-fluorophenyl]ethanone is sourced from PubChem (CID 63069027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).