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

C11H12BrClO — CID 134616753

IUPAC1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one
SMILESCCc1cc(Cl)ccc1CC(=O)CBr
InChIInChI=1S/C11H12BrClO/c1-2-8-5-10(13)4-3-9(8)6-11(14)7-12/h3-5H,2,6-7H2,1H3
InChIKeyIMTBLENMDBACGY-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.41
Rot. Bonds4

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

1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one (PubChem CID 134616753) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one
PubChem CID134616753
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one
SMILESCCc1cc(Cl)ccc1CC(=O)CBr
InChIInChI=1S/C11H12BrClO/c1-2-8-5-10(13)4-3-9(8)6-11(14)7-12/h3-5H,2,6-7H2,1H3
InChIKeyIMTBLENMDBACGY-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 53.41
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-bromo-3-(2-ethyl-4-iodophenyl)propan-2-one
CID 134616311
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CID 134616222
1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one
CID 134616896
1-bromo-3-[4-chloro-2-(fluoromethoxy)phenyl]propan-2-one
CID 134616747
4-chloro-1-ethyl-2-propylbenzene
CID 144500548
1-bromo-3-[4-bromo-2-(chloromethyl)phenyl]propan-2-one
CID 131323890
1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
CID 134616596
1-bromo-3-(2-chloro-6-ethylphenyl)propan-2-one
CID 134616253
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
2-[4-chloro-2-(hydroxymethyl)phenyl]acetic acid
CID 69113345
1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one
CID 131401684
1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one
CID 118854879

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one (CID 134616753) is 1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one is CCc1cc(Cl)ccc1CC(=O)CBr.
What is the InChIKey of 1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one?
The InChIKey is IMTBLENMDBACGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-2-8-5-10(13)4-3-9(8)6-11(14)7-12/h3-5H,2,6-7H2,1H3.
What are the key properties of 1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one?
1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one has a molecular weight of 275.57 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one is sourced from PubChem (CID 134616753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).