3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one

C7H9Br2Cl3O2 — CID 158986270

IUPAC3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one
SMILESCC(=O)C(Br)CBr.CC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Br2O.C3H3Cl3O/c1-3(7)4(6)2-5;1-2(7)3(4,5)6/h4H,2H2,1H3;1H3
InChIKeyJPPLNAVIUYFEMA-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.68
Rot. Bonds2

About 3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one

3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one (PubChem CID 158986270) has the molecular formula C7H9Br2Cl3O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one.

Molecular Properties

Compound Name3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one
PubChem CID158986270
Molecular FormulaC7H9Br2Cl3O2
Molecular Weight391.31 g/mol
Exact Mass387.80
IUPAC Name3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one
SMILESCC(=O)C(Br)CBr.CC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Br2O.C3H3Cl3O/c1-3(7)4(6)2-5;1-2(7)3(4,5)6/h4H,2H2,1H3;1H3
InChIKeyJPPLNAVIUYFEMA-UHFFFAOYSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dibromopentan-3-one
CID 15193415
4-bromo-3-hydroxybutan-2-one
CID 87260532
(3,4-dibromo-2-oxobutyl) acetate
CID 119097688
(2-bromo-3-oxobutyl) acetate
CID 71378394
2,2,2-trichloroacetate acetate
CID 22770169
3-bromo-3-chloropentane-2,4-dione
CID 122225267
3-bromo-4-nitrobutan-2-one
CID 10012895
2,3-dibromo-N,N-diethylpropanamide
CID 86249575
3,4-dibromohexane-2,5-dione
CID 87317184
propyl 2,3-dibromopropanoate
CID 522726
1,2-dibromo-6-hydroxy-5,5-bis(hydroxymethyl)hexan-3-one
CID 58363735
propanoyl 2,3-dibromopropanoate
CID 88675579

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one?
The IUPAC name of 3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one (CID 158986270) is 3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one.
What is the SMILES notation for 3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one?
The canonical SMILES for 3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one is CC(=O)C(Br)CBr.CC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one?
The InChIKey is JPPLNAVIUYFEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Br2O.C3H3Cl3O/c1-3(7)4(6)2-5;1-2(7)3(4,5)6/h4H,2H2,1H3;1H3.
What are the key properties of 3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one?
3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one has a molecular weight of 391.31 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromobutan-2-one;1,1,1-trichloropropan-2-one is sourced from PubChem (CID 158986270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).