1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene

C17H17BrCl2 — CID 107310802

IUPAC1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene
SMILESCCC(CBr)(Cc1cccc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C17H17BrCl2/c1-2-17(12-18,14-8-4-3-5-9-14)11-13-7-6-10-15(19)16(13)20/h3-10H,2,11-12H2,1H3
InChIKeyYMLWZIYARNMOSQ-UHFFFAOYSA-N
MW372.13 g/mol
LogP6.28
Rot. Bonds5

About 1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene

1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene (PubChem CID 107310802) has the molecular formula C17H17BrCl2 and a molecular weight of 372.13 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene
PubChem CID107310802
Molecular FormulaC17H17BrCl2
Molecular Weight372.13 g/mol
Exact Mass369.99
IUPAC Name1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene
SMILESCCC(CBr)(Cc1cccc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C17H17BrCl2/c1-2-17(12-18,14-8-4-3-5-9-14)11-13-7-6-10-15(19)16(13)20/h3-10H,2,11-12H2,1H3
InChIKeyYMLWZIYARNMOSQ-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.13
LogP ≤ 56.28
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

1-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,3-dichlorobenzene
CID 107310923
1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
CID 66048066
1,2-dichloro-3-(2,2-dichloro-2-phenylethyl)benzene
CID 99118733
1-(2,3-dichlorophenyl)-2-phenylpropan-2-amine
CID 107307722
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dichlorobenzene
CID 79456363
1-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]-2-chlorobenzene
CID 79456158
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
CID 102621610
5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66048070
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene
CID 79455962
1-(2,3-dichlorophenyl)-2-(methoxymethyl)butan-2-amine
CID 107307759
1-[3-bromo-2-(bromomethyl)-2-methylpropyl]-2-chlorobenzene
CID 79452940
2-[(2,5-dichlorophenyl)methyl]-2-phenylbutan-1-ol
CID 66058930

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene (CID 107310802) is 1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene is CCC(CBr)(Cc1cccc(Cl)c1Cl)c1ccccc1.
What is the InChIKey of 1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene?
The InChIKey is YMLWZIYARNMOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2/c1-2-17(12-18,14-8-4-3-5-9-14)11-13-7-6-10-15(19)16(13)20/h3-10H,2,11-12H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene?
1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene has a molecular weight of 372.13 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene is sourced from PubChem (CID 107310802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).