1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene

C21H18BrCl — CID 90697476

IUPAC1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene
SMILESCc1cccc(C(Br)(c2cccc(C)c2)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H18BrCl/c1-15-6-3-8-17(12-15)21(22,18-9-4-7-16(2)13-18)19-10-5-11-20(23)14-19/h3-14H,1-2H3
InChIKeyFNRSNFPTWDUIQQ-UHFFFAOYSA-N
MW385.73 g/mol
LogP6.64
Rot. Bonds3

About 1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene

1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene (PubChem CID 90697476) has the molecular formula C21H18BrCl and a molecular weight of 385.73 g/mol. Its IUPAC name is 1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene
PubChem CID90697476
Molecular FormulaC21H18BrCl
Molecular Weight385.73 g/mol
Exact Mass384.03
IUPAC Name1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene
SMILESCc1cccc(C(Br)(c2cccc(C)c2)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H18BrCl/c1-15-6-3-8-17(12-15)21(22,18-9-4-7-16(2)13-18)19-10-5-11-20(23)14-19/h3-14H,1-2H3
InChIKeyFNRSNFPTWDUIQQ-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.73
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(1,1-dibromoethyl)benzene
CID 15877621
tris(1-chloro-3-methylbenzene);ethane
CID 143147725
1-chloro-3-methylbenzene;ethane
CID 123907748
azanylidyneazanium;1-chloro-3-methylbenzene;chloride
CID 22991742
1-(1,1-dichloroprop-2-enyl)-3-methylbenzene
CID 582368
1-chloro-3-(2,3-dimethylbutan-2-yl)benzene
CID 118359606
1-chloro-3-(1,2,3-tribromopropan-2-yl)benzene
CID 10960134
1-(3-chlorophenyl)-1-(2-fluoro-5-methylphenyl)ethanol
CID 62787274
1-(3-methylphenyl)ethane-1,1-diamine
CID 70165024
1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
CID 163492269
1-chloro-3-tritylbenzene
CID 14737306
1-tert-butyl-3-chlorobenzene;sulfuryl dichloride
CID 174401484

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene?
The IUPAC name of 1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene (CID 90697476) is 1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene.
What is the SMILES notation for 1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene?
The canonical SMILES for 1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene is Cc1cccc(C(Br)(c2cccc(C)c2)c2cccc(Cl)c2)c1.
What is the InChIKey of 1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene?
The InChIKey is FNRSNFPTWDUIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl/c1-15-6-3-8-17(12-15)21(22,18-9-4-7-16(2)13-18)19-10-5-11-20(23)14-19/h3-14H,1-2H3.
What are the key properties of 1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene?
1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene has a molecular weight of 385.73 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene is sourced from PubChem (CID 90697476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).