1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene

C9H7Br2Cl3 — CID 134968771

IUPAC1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene
SMILESClC(Cl)(Cl)C[C@H](Br)c1ccc(Br)cc1
InChIInChI=1S/C9H7Br2Cl3/c10-7-3-1-6(2-4-7)8(11)5-9(12,13)14/h1-4,8H,5H2/t8-/m0/s1
InChIKeyARMXNFONTXGEJU-QMMMGPOBSA-N
MW381.32 g/mol
LogP5.65
Rot. Bonds2

About 1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene

1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene (PubChem CID 134968771) has the molecular formula C9H7Br2Cl3 and a molecular weight of 381.32 g/mol. Its IUPAC name is 1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene
PubChem CID134968771
Molecular FormulaC9H7Br2Cl3
Molecular Weight381.32 g/mol
Exact Mass377.80
IUPAC Name1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene
SMILESClC(Cl)(Cl)C[C@H](Br)c1ccc(Br)cc1
InChIInChI=1S/C9H7Br2Cl3/c10-7-3-1-6(2-4-7)8(11)5-9(12,13)14/h1-4,8H,5H2/t8-/m0/s1
InChIKeyARMXNFONTXGEJU-QMMMGPOBSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.32
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene?
The IUPAC name of 1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene (CID 134968771) is 1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene.
What is the SMILES notation for 1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene?
The canonical SMILES for 1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene is ClC(Cl)(Cl)C[C@H](Br)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene?
The InChIKey is ARMXNFONTXGEJU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H7Br2Cl3/c10-7-3-1-6(2-4-7)8(11)5-9(12,13)14/h1-4,8H,5H2/t8-/m0/s1.
What are the key properties of 1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene?
1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene has a molecular weight of 381.32 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(1S)-1-bromo-3,3,3-trichloropropyl]benzene is sourced from PubChem (CID 134968771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).