1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene

C16H15Br2Cl — CID 68740201

IUPAC1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene
SMILESCCc1ccc(Cc2cc(Br)c(CBr)cc2Cl)cc1
InChIInChI=1S/C16H15Br2Cl/c1-2-11-3-5-12(6-4-11)7-13-8-15(18)14(10-17)9-16(13)19/h3-6,8-9H,2,7,10H2,1H3
InChIKeyLBYJIZUOGFCGRE-UHFFFAOYSA-N
MW402.56 g/mol
LogP6.15
Rot. Bonds4

About 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene

1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene (PubChem CID 68740201) has the molecular formula C16H15Br2Cl and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene
PubChem CID68740201
Molecular FormulaC16H15Br2Cl
Molecular Weight402.56 g/mol
Exact Mass399.92
IUPAC Name1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene
SMILESCCc1ccc(Cc2cc(Br)c(CBr)cc2Cl)cc1
InChIInChI=1S/C16H15Br2Cl/c1-2-11-3-5-12(6-4-11)7-13-8-15(18)14(10-17)9-16(13)19/h3-6,8-9H,2,7,10H2,1H3
InChIKeyLBYJIZUOGFCGRE-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.15
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

2-Bromo-2'-chloro-1,1'-biphenyl
CID 13614018
4-Bromo-1-chloro-2-ethylbenzene
CID 44119401
4-Bromo-2-(1-bromoethyl)-1-chlorobenzene
CID 155101393
1-Bromo-2-(1-bromoethyl)-4-chlorobenzene
CID 165368615
1-Bromo-4-chloro-2-(chloromethyl)-5-methylbenzene
CID 122164035
1-Bromo-2-(bromomethyl)-4-chloro-5-methylbenzene
CID 124251383
1-Bromo-5-(bromomethyl)-3-chloro-2-methylbenzene
CID 131612961
1-((Z)-2-bromo-3-methylstyryl)-4-((Z)-2-bromo-5-chlorostyryl)-2,3-difluorobenzene
CID 167713766
1-Bromo-4-chloro-2,5-dimethylbenzene
CID 18004187
2-(2-Bromophenyl)-1-chloro-3-methylbenzene
CID 66251808
(Z)-1-bromo-2-(2-bromostyryl)-4-chlorobenzene
CID 86677619
1-bromo-2-[(Z)-2-(2-bromo-5-chlorophenyl)ethenyl]-4-chlorobenzene
CID 89425176

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene?
The IUPAC name of 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene (CID 68740201) is 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene?
The canonical SMILES for 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene is CCc1ccc(Cc2cc(Br)c(CBr)cc2Cl)cc1.
What is the InChIKey of 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene?
The InChIKey is LBYJIZUOGFCGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2Cl/c1-2-11-3-5-12(6-4-11)7-13-8-15(18)14(10-17)9-16(13)19/h3-6,8-9H,2,7,10H2,1H3.
What are the key properties of 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene?
1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene has a molecular weight of 402.56 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethylphenyl)methyl]benzene is sourced from PubChem (CID 68740201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).