1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one

C12H14BrClO — CID 131573477

IUPAC1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one
SMILESCCc1ccc(CC(=O)CCl)cc1CBr
InChIInChI=1S/C12H14BrClO/c1-2-10-4-3-9(5-11(10)7-13)6-12(15)8-14/h3-5H,2,6-8H2,1H3
InChIKeyGFVJJMLPQNADIR-UHFFFAOYSA-N
MW289.60 g/mol
LogP3.49
Rot. Bonds5

About 1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one

1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one (PubChem CID 131573477) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one
PubChem CID131573477
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one
SMILESCCc1ccc(CC(=O)CCl)cc1CBr
InChIInChI=1S/C12H14BrClO/c1-2-10-4-3-9(5-11(10)7-13)6-12(15)8-14/h3-5H,2,6-8H2,1H3
InChIKeyGFVJJMLPQNADIR-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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)-3-methylsulfanylphenyl]-3-chloropropan-2-one
CID 131410939
1-(3-bromo-4-iodophenyl)-3-chloropropan-2-one
CID 118854825
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one
CID 131277844
1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
CID 131010200
ethyl 4-(bromomethyl)-3-(3-chloro-2-oxopropyl)benzoate
CID 134648844
methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate
CID 134648612
2-[2-bromo-5-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656178
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536
1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one
CID 170836873

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one?
The IUPAC name of 1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one (CID 131573477) is 1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one.
What is the SMILES notation for 1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one?
The canonical SMILES for 1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one is CCc1ccc(CC(=O)CCl)cc1CBr.
What is the InChIKey of 1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one?
The InChIKey is GFVJJMLPQNADIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-2-10-4-3-9(5-11(10)7-13)6-12(15)8-14/h3-5H,2,6-8H2,1H3.
What are the key properties of 1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one?
1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one has a molecular weight of 289.60 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one is sourced from PubChem (CID 131573477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).