bis[3-(2-bromoethyl)phenyl]methanone

C17H16Br2O — CID 175893594

IUPACbis[3-(2-bromoethyl)phenyl]methanone
SMILESO=C(c1cccc(CCBr)c1)c1cccc(CCBr)c1
InChIInChI=1S/C17H16Br2O/c18-9-7-13-3-1-5-15(11-13)17(20)16-6-2-4-14(12-16)8-10-19/h1-6,11-12H,7-10H2
InChIKeyMDACOQZAMLHHDV-UHFFFAOYSA-N
MW396.12 g/mol
LogP4.79
Rot. Bonds6

About bis[3-(2-bromoethyl)phenyl]methanone

bis[3-(2-bromoethyl)phenyl]methanone (PubChem CID 175893594) has the molecular formula C17H16Br2O and a molecular weight of 396.12 g/mol. Its IUPAC name is bis[3-(2-bromoethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[3-(2-bromoethyl)phenyl]methanone
PubChem CID175893594
Molecular FormulaC17H16Br2O
Molecular Weight396.12 g/mol
Exact Mass393.96
IUPAC Namebis[3-(2-bromoethyl)phenyl]methanone
SMILESO=C(c1cccc(CCBr)c1)c1cccc(CCBr)c1
InChIInChI=1S/C17H16Br2O/c18-9-7-13-3-1-5-15(11-13)17(20)16-6-2-4-14(12-16)8-10-19/h1-6,11-12H,7-10H2
InChIKeyMDACOQZAMLHHDV-UHFFFAOYSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.12
LogP ≤ 54.79
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

methoxymethyl 3-(2-bromoethyl)benzoate
CID 174378461
2-[3-(2-bromoethyl)phenyl]ethanol
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1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973
[3-(2-bromoethyl)phenyl]methanol
CID 86049063
[3-(2-methoxyethyl)phenyl]-phenylmethanone
CID 91307514
(3,5-dimethylphenyl)-(3-propylphenyl)methanone
CID 115811990
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421
sodium 3-(bromomethyl)benzoate
CID 102001976
1-(3-benzoylphenyl)propan-2-one;ethane
CID 144625692
[3-(dimethylamino)phenyl]-(3-propylphenyl)methanone
CID 105133978
3-(3-benzoylphenyl)propane-1-sulfonic acid
CID 142913640
2-[3-(2-bromoethyl)phenyl]ethyl acetate
CID 174492765

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-bromoethyl)phenyl]methanone?
The IUPAC name of bis[3-(2-bromoethyl)phenyl]methanone (CID 175893594) is bis[3-(2-bromoethyl)phenyl]methanone.
What is the SMILES notation for bis[3-(2-bromoethyl)phenyl]methanone?
The canonical SMILES for bis[3-(2-bromoethyl)phenyl]methanone is O=C(c1cccc(CCBr)c1)c1cccc(CCBr)c1.
What is the InChIKey of bis[3-(2-bromoethyl)phenyl]methanone?
The InChIKey is MDACOQZAMLHHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O/c18-9-7-13-3-1-5-15(11-13)17(20)16-6-2-4-14(12-16)8-10-19/h1-6,11-12H,7-10H2.
What are the key properties of bis[3-(2-bromoethyl)phenyl]methanone?
bis[3-(2-bromoethyl)phenyl]methanone has a molecular weight of 396.12 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-bromoethyl)phenyl]methanone is sourced from PubChem (CID 175893594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).