3,4-dibromo-4-(4-chlorophenyl)butan-2-one

C10H9Br2ClO — CID 3755690

IUPAC3,4-dibromo-4-(4-chlorophenyl)butan-2-one
SMILESCC(=O)C(Br)C(Br)c1ccc(Cl)cc1
InChIInChI=1S/C10H9Br2ClO/c1-6(14)9(11)10(12)7-2-4-8(13)5-3-7/h2-5,9-10H,1H3
InChIKeyNNLXNPXDVHOGCR-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.13
Rot. Bonds3

About 3,4-dibromo-4-(4-chlorophenyl)butan-2-one

3,4-dibromo-4-(4-chlorophenyl)butan-2-one (PubChem CID 3755690) has the molecular formula C10H9Br2ClO and a molecular weight of 340.44 g/mol. Its IUPAC name is 3,4-dibromo-4-(4-chlorophenyl)butan-2-one.

Molecular Properties

Compound Name3,4-dibromo-4-(4-chlorophenyl)butan-2-one
PubChem CID3755690
Molecular FormulaC10H9Br2ClO
Molecular Weight340.44 g/mol
Exact Mass337.87
IUPAC Name3,4-dibromo-4-(4-chlorophenyl)butan-2-one
SMILESCC(=O)C(Br)C(Br)c1ccc(Cl)cc1
InChIInChI=1S/C10H9Br2ClO/c1-6(14)9(11)10(12)7-2-4-8(13)5-3-7/h2-5,9-10H,1H3
InChIKeyNNLXNPXDVHOGCR-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.13
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

[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
CID 10622623
1-(4-chlorophenyl)-1-sulfanylpropan-2-one
CID 163571733
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
3-(4-chlorophenyl)butan-2-one
CID 21269944
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
4-bromo-4-(4-chlorophenyl)butan-2-one
CID 69177509
3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
CID 11557749
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
1-(4-chlorophenyl)-1-(methylamino)propan-2-one
CID 116955808
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
CID 12544461
(1S,5S)-1,5-dibromo-1,5-bis(4-chlorophenyl)pentan-3-one
CID 174623218

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-4-(4-chlorophenyl)butan-2-one?
The IUPAC name of 3,4-dibromo-4-(4-chlorophenyl)butan-2-one (CID 3755690) is 3,4-dibromo-4-(4-chlorophenyl)butan-2-one.
What is the SMILES notation for 3,4-dibromo-4-(4-chlorophenyl)butan-2-one?
The canonical SMILES for 3,4-dibromo-4-(4-chlorophenyl)butan-2-one is CC(=O)C(Br)C(Br)c1ccc(Cl)cc1.
What is the InChIKey of 3,4-dibromo-4-(4-chlorophenyl)butan-2-one?
The InChIKey is NNLXNPXDVHOGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2ClO/c1-6(14)9(11)10(12)7-2-4-8(13)5-3-7/h2-5,9-10H,1H3.
What are the key properties of 3,4-dibromo-4-(4-chlorophenyl)butan-2-one?
3,4-dibromo-4-(4-chlorophenyl)butan-2-one has a molecular weight of 340.44 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-4-(4-chlorophenyl)butan-2-one is sourced from PubChem (CID 3755690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).