1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one

C12H15BrO2 — CID 83903584

IUPAC1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one
SMILESCCOCc1ccc(CC(C)=O)cc1Br
InChIInChI=1S/C12H15BrO2/c1-3-15-8-11-5-4-10(6-9(2)14)7-12(11)13/h4-5,7H,3,6,8H2,1-2H3
InChIKeyPLCOXZXGNCUTMB-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.12
Rot. Bonds5

About 1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one

1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one (PubChem CID 83903584) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one
PubChem CID83903584
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one
SMILESCCOCc1ccc(CC(C)=O)cc1Br
InChIInChI=1S/C12H15BrO2/c1-3-15-8-11-5-4-10(6-9(2)14)7-12(11)13/h4-5,7H,3,6,8H2,1-2H3
InChIKeyPLCOXZXGNCUTMB-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one (CID 83903584) is 1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one is CCOCc1ccc(CC(C)=O)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one?
The InChIKey is PLCOXZXGNCUTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-15-8-11-5-4-10(6-9(2)14)7-12(11)13/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one?
1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one has a molecular weight of 271.15 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one is sourced from PubChem (CID 83903584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).