1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one

C11H12BrClO2 — CID 131452626

IUPAC1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one
SMILESCCOc1cc(C(Br)C(C)=O)ccc1Cl
InChIInChI=1S/C11H12BrClO2/c1-3-15-10-6-8(4-5-9(10)13)11(12)7(2)14/h4-6,11H,3H2,1-2H3
InChIKeyALQYEQCOWRXEMK-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.76
Rot. Bonds4

About 1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one

1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one (PubChem CID 131452626) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one
PubChem CID131452626
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one
SMILESCCOc1cc(C(Br)C(C)=O)ccc1Cl
InChIInChI=1S/C11H12BrClO2/c1-3-15-10-6-8(4-5-9(10)13)11(12)7(2)14/h4-6,11H,3H2,1-2H3
InChIKeyALQYEQCOWRXEMK-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-(4-chloro-3-sulfanylphenyl)propan-2-one
CID 89108281
1-amino-1-(3-chloro-4-ethoxyphenyl)propan-2-one
CID 116859678
1-bromo-1-(4-chloro-3-methylsulfinylphenyl)propan-2-one
CID 143574673
1-bromo-1-(2-ethoxy-4-hydroxyphenyl)propan-2-one
CID 131365350
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
1-bromo-1-[2-chloro-5-(fluoromethoxy)phenyl]propan-2-one
CID 131394535
ethyl 4-(1-bromo-2-oxopropyl)-3-ethoxybenzoate
CID 134641262
1-bromo-1-[3-(chloromethyl)-5-ethoxyphenyl]propan-2-one
CID 131256210
1-(3-chloro-4-ethoxyphenyl)propan-1-ol
CID 82629836
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929
1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one
CID 134615833
2-chloro-2-(3-chloro-4-ethoxyphenyl)acetic acid
CID 82296775

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one (CID 131452626) is 1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one is CCOc1cc(C(Br)C(C)=O)ccc1Cl.
What is the InChIKey of 1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one?
The InChIKey is ALQYEQCOWRXEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-3-15-10-6-8(4-5-9(10)13)11(12)7(2)14/h4-6,11H,3H2,1-2H3.
What are the key properties of 1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one?
1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one has a molecular weight of 291.57 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one is sourced from PubChem (CID 131452626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).