1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene

C18H19Br3 — CID 79444048

IUPAC1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene
SMILESCCc1ccc(CC(CBr)(CBr)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H19Br3/c1-2-14-6-8-15(9-7-14)11-18(12-19,13-20)16-4-3-5-17(21)10-16/h3-10H,2,11-13H2,1H3
InChIKeyZOWUHXDGLQSRCS-UHFFFAOYSA-N
MW475.06 g/mol
LogP6.28
Rot. Bonds6

About 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene

1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene (PubChem CID 79444048) has the molecular formula C18H19Br3 and a molecular weight of 475.06 g/mol. Its IUPAC name is 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene
PubChem CID79444048
Molecular FormulaC18H19Br3
Molecular Weight475.06 g/mol
Exact Mass471.90
IUPAC Name1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene
SMILESCCc1ccc(CC(CBr)(CBr)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H19Br3/c1-2-14-6-8-15(9-7-14)11-18(12-19,13-20)16-4-3-5-17(21)10-16/h3-10H,2,11-13H2,1H3
InChIKeyZOWUHXDGLQSRCS-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.06
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-fluorophenyl)propan-2-yl]benzene
CID 79456010
2-benzyl-2-(3-bromophenyl)propane-1,3-diol
CID 79447171
4-bromo-2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]thiophene
CID 79455363
2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376149
5-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79444052
1-bromo-3-ethylbenzene;ethane
CID 143778556
1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
CID 79455690
2-(4-bromophenyl)-2-[(4-ethylphenyl)methyl]propane-1,3-diol
CID 79445511
1-bromo-3-ethylbenzene;methane
CID 158533972
2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol
CID 79448373
3-(3-bromophenyl)pentan-3-ol
CID 57443482
2-(aminomethyl)-3-(3-bromophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507304

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene?
The IUPAC name of 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene (CID 79444048) is 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene?
The canonical SMILES for 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene is CCc1ccc(CC(CBr)(CBr)c2cccc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene?
The InChIKey is ZOWUHXDGLQSRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br3/c1-2-14-6-8-15(9-7-14)11-18(12-19,13-20)16-4-3-5-17(21)10-16/h3-10H,2,11-13H2,1H3.
What are the key properties of 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene?
1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene has a molecular weight of 475.06 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-bromo-2-(bromomethyl)-3-(4-ethylphenyl)propan-2-yl]benzene is sourced from PubChem (CID 79444048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).