3-(4-bromo-3-chlorophenoxy)butan-2-one

C10H10BrClO2 — CID 130631255

IUPAC3-(4-bromo-3-chlorophenoxy)butan-2-one
SMILESCC(=O)C(C)Oc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H10BrClO2/c1-6(13)7(2)14-8-3-4-9(11)10(12)5-8/h3-5,7H,1-2H3
InChIKeyHLLRHRFNWGMSGA-UHFFFAOYSA-N
MW277.55 g/mol
LogP3.46
Rot. Bonds3

About 3-(4-bromo-3-chlorophenoxy)butan-2-one

3-(4-bromo-3-chlorophenoxy)butan-2-one (PubChem CID 130631255) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenoxy)butan-2-one.

Molecular Properties

Compound Name3-(4-bromo-3-chlorophenoxy)butan-2-one
PubChem CID130631255
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name3-(4-bromo-3-chlorophenoxy)butan-2-one
SMILESCC(=O)C(C)Oc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H10BrClO2/c1-6(13)7(2)14-8-3-4-9(11)10(12)5-8/h3-5,7H,1-2H3
InChIKeyHLLRHRFNWGMSGA-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorophenoxy)butan-2-one?
The IUPAC name of 3-(4-bromo-3-chlorophenoxy)butan-2-one (CID 130631255) is 3-(4-bromo-3-chlorophenoxy)butan-2-one.
What is the SMILES notation for 3-(4-bromo-3-chlorophenoxy)butan-2-one?
The canonical SMILES for 3-(4-bromo-3-chlorophenoxy)butan-2-one is CC(=O)C(C)Oc1ccc(Br)c(Cl)c1.
What is the InChIKey of 3-(4-bromo-3-chlorophenoxy)butan-2-one?
The InChIKey is HLLRHRFNWGMSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-6(13)7(2)14-8-3-4-9(11)10(12)5-8/h3-5,7H,1-2H3.
What are the key properties of 3-(4-bromo-3-chlorophenoxy)butan-2-one?
3-(4-bromo-3-chlorophenoxy)butan-2-one has a molecular weight of 277.55 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chlorophenoxy)butan-2-one is sourced from PubChem (CID 130631255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).