2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one

C12H14BrClO — CID 131327707

IUPAC2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one
SMILESCCc1cccc(C(=O)C(C)Br)c1CCl
InChIInChI=1S/C12H14BrClO/c1-3-9-5-4-6-10(11(9)7-14)12(15)8(2)13/h4-6,8H,3,7H2,1-2H3
InChIKeyKVZXDDDNPWMAGJ-UHFFFAOYSA-N
MW289.60 g/mol
LogP3.95
Rot. Bonds4

About 2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one

2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one (PubChem CID 131327707) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one
PubChem CID131327707
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one
SMILESCCc1cccc(C(=O)C(C)Br)c1CCl
InChIInChI=1S/C12H14BrClO/c1-3-9-5-4-6-10(11(9)7-14)12(15)8(2)13/h4-6,8H,3,7H2,1-2H3
InChIKeyKVZXDDDNPWMAGJ-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
CID 134618685
2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one
CID 134618608
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
CID 131125671
2-bromo-1-[2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 130822914
2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid
CID 170838227
2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
CID 131405805
ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate
CID 134614855
ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
CID 134642750
[2-(chloromethyl)-3-ethylphenyl] hydrogen carbonate
CID 141173050
2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 170838180
2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one (CID 131327707) is 2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one is CCc1cccc(C(=O)C(C)Br)c1CCl.
What is the InChIKey of 2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one?
The InChIKey is KVZXDDDNPWMAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-3-9-5-4-6-10(11(9)7-14)12(15)8(2)13/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one?
2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one has a molecular weight of 289.60 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one is sourced from PubChem (CID 131327707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).