1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one

C12H14BrClO2 — CID 107944782

IUPAC1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H14BrClO2/c1-8(3-4-16-2)12(15)9-5-10(13)7-11(14)6-9/h5-8H,3-4H2,1-2H3
InChIKeyXGIIFKXDSAUGGE-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.96
Rot. Bonds5

About 1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one

1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one (PubChem CID 107944782) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one
PubChem CID107944782
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H14BrClO2/c1-8(3-4-16-2)12(15)9-5-10(13)7-11(14)6-9/h5-8H,3-4H2,1-2H3
InChIKeyXGIIFKXDSAUGGE-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-chlorophenyl)-2-methylpropan-1-one
CID 103942633
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CID 103826410
3-bromo-N-(4-bromobutan-2-yl)-5-chlorobenzamide
CID 107941338
3-bromo-5-chloro-N-(2-chloro-3-methoxypropyl)benzamide
CID 107941141
1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 115807317
1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107996724
1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 116581862
3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile
CID 107955073
3,5-dibromo-N-(4-methoxybutan-2-yl)benzamide
CID 103908423
4-methoxy-2-methyl-1-(5-methylfuran-3-yl)butan-1-one
CID 115807355
1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
CID 139745262
3-bromo-N-(1-bromopropan-2-yl)-5-chlorobenzamide
CID 107941244

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one (CID 107944782) is 1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one is COCCC(C)C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one?
The InChIKey is XGIIFKXDSAUGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-8(3-4-16-2)12(15)9-5-10(13)7-11(14)6-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one?
1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one has a molecular weight of 305.60 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 107944782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).