1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene

C10H8BrCl3 — CID 12832761

IUPAC1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene
SMILESC=C(CC(Cl)(Cl)Cl)c1cccc(Br)c1
InChIInChI=1S/C10H8BrCl3/c1-7(6-10(12,13)14)8-3-2-4-9(11)5-8/h2-5H,1,6H2
InChIKeyJCJBPJCWRJFLSN-UHFFFAOYSA-N
MW314.44 g/mol
LogP5.22
Rot. Bonds2

About 1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene

1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene (PubChem CID 12832761) has the molecular formula C10H8BrCl3 and a molecular weight of 314.44 g/mol. Its IUPAC name is 1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene
PubChem CID12832761
Molecular FormulaC10H8BrCl3
Molecular Weight314.44 g/mol
Exact Mass311.89
IUPAC Name1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene
SMILESC=C(CC(Cl)(Cl)Cl)c1cccc(Br)c1
InChIInChI=1S/C10H8BrCl3/c1-7(6-10(12,13)14)8-3-2-4-9(11)5-8/h2-5H,1,6H2
InChIKeyJCJBPJCWRJFLSN-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.44
LogP ≤ 55.22
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

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CID 138039782
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1-(3-bromophenyl)-2,2-dichloroethanone
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2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium
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CID 15456668
3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922539
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CID 143530590
1-bromo-3-(2-chlorobutan-2-yl)benzene
CID 171061964
2-(3-bromophenyl)propan-2-ol;ethanol
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2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine
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3-(3-bromophenyl)but-2-en-1-ol
CID 67536690

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene?
The IUPAC name of 1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene (CID 12832761) is 1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene.
What is the SMILES notation for 1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene?
The canonical SMILES for 1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene is C=C(CC(Cl)(Cl)Cl)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene?
The InChIKey is JCJBPJCWRJFLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrCl3/c1-7(6-10(12,13)14)8-3-2-4-9(11)5-8/h2-5H,1,6H2.
What are the key properties of 1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene?
1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene has a molecular weight of 314.44 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene is sourced from PubChem (CID 12832761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).