1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene

C16H14Br4 — CID 98159586

IUPAC1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene
SMILESBrCc1ccc([C@@H](Br)[C@@H](Br)c2ccc(CBr)cc2)cc1
InChIInChI=1S/C16H14Br4/c17-9-11-1-5-13(6-2-11)15(19)16(20)14-7-3-12(10-18)4-8-14/h1-8,15-16H,9-10H2/t15-,16+
InChIKeyLYIAPZKOYVAIAG-IYBDPMFKSA-N
MW525.90 g/mol
LogP7.05
Rot. Bonds5

About 1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene

1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene (PubChem CID 98159586) has the molecular formula C16H14Br4 and a molecular weight of 525.90 g/mol. Its IUPAC name is 1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene
PubChem CID98159586
Molecular FormulaC16H14Br4
Molecular Weight525.90 g/mol
Exact Mass521.78
IUPAC Name1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene
SMILESBrCc1ccc([C@@H](Br)[C@@H](Br)c2ccc(CBr)cc2)cc1
InChIInChI=1S/C16H14Br4/c17-9-11-1-5-13(6-2-11)15(19)16(20)14-7-3-12(10-18)4-8-14/h1-8,15-16H,9-10H2/t15-,16+
InChIKeyLYIAPZKOYVAIAG-IYBDPMFKSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.90
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(bromomethyl)-4-(dichloromethyl)benzene
CID 19010251
1-[4-(bromomethyl)phenyl]ethanol
CID 90882765
1-bromo-4-(bromomethyl)benzene;hydrofluoride
CID 175432482
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene
CID 89159529
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
1-(bromomethyl)-4-(diethoxymethyl)benzene
CID 639761
ethyl 2-bromo-2-[4-(bromomethyl)phenyl]acetate
CID 171340266
[4-(bromomethyl)phenyl]methanamine
CID 24721042
CID 57470384
CID 57470384
1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123665434
1-(1-bromo-2-ethylbutyl)-4-butylbenzene
CID 55199725

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene?
The IUPAC name of 1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene (CID 98159586) is 1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene.
What is the SMILES notation for 1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene?
The canonical SMILES for 1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene is BrCc1ccc([C@@H](Br)[C@@H](Br)c2ccc(CBr)cc2)cc1.
What is the InChIKey of 1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene?
The InChIKey is LYIAPZKOYVAIAG-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H14Br4/c17-9-11-1-5-13(6-2-11)15(19)16(20)14-7-3-12(10-18)4-8-14/h1-8,15-16H,9-10H2/t15-,16+.
What are the key properties of 1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene?
1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene has a molecular weight of 525.90 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene is sourced from PubChem (CID 98159586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).