1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one

C12H14BrClO — CID 131500040

IUPAC1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one
SMILESCCc1ccc(CBr)cc1C(=O)CCCl
InChIInChI=1S/C12H14BrClO/c1-2-10-4-3-9(8-13)7-11(10)12(15)5-6-14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyZITPITLUOILXEP-UHFFFAOYSA-N
MW289.60 g/mol
LogP3.96
Rot. Bonds5

About 1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one

1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one (PubChem CID 131500040) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one
PubChem CID131500040
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one
SMILESCCc1ccc(CBr)cc1C(=O)CCCl
InChIInChI=1S/C12H14BrClO/c1-2-10-4-3-9(8-13)7-11(10)12(15)5-6-14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyZITPITLUOILXEP-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 53.96
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

1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one
CID 131527600
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one
CID 166641090
1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one
CID 89196705
1-(2,5-diethylphenyl)decan-1-one
CID 65448938
1-[5-(diethylaminomethyl)-2-ethylphenyl]propan-1-one
CID 142462169
2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid
CID 118799114
5-(bromomethyl)-2-ethylphenol
CID 171653921
methyl 2-[3-bromo-4-(3-chloropropanoyl)phenyl]acetate
CID 134634912
3-chloro-1-(2,4,6-triethylphenyl)propan-1-one
CID 104645894
ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649219
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085

Frequently Asked Questions

What is the IUPAC name of 1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one (CID 131500040) is 1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one is CCc1ccc(CBr)cc1C(=O)CCCl.
What is the InChIKey of 1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one?
The InChIKey is ZITPITLUOILXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-2-10-4-3-9(8-13)7-11(10)12(15)5-6-14/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one?
1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one has a molecular weight of 289.60 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one is sourced from PubChem (CID 131500040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).