1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene

C17H18BrCl — CID 66048066

IUPAC1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
SMILESCCC(CBr)(Cc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C17H18BrCl/c1-2-17(13-18,15-8-4-3-5-9-15)12-14-7-6-10-16(19)11-14/h3-11H,2,12-13H2,1H3
InChIKeyVCOVZDMYHQXNSU-UHFFFAOYSA-N
MW337.69 g/mol
LogP5.63
Rot. Bonds5

About 1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene

1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene (PubChem CID 66048066) has the molecular formula C17H18BrCl and a molecular weight of 337.69 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
PubChem CID66048066
Molecular FormulaC17H18BrCl
Molecular Weight337.69 g/mol
Exact Mass336.03
IUPAC Name1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
SMILESCCC(CBr)(Cc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C17H18BrCl/c1-2-17(13-18,15-8-4-3-5-9-15)12-14-7-6-10-16(19)11-14/h3-11H,2,12-13H2,1H3
InChIKeyVCOVZDMYHQXNSU-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.69
LogP ≤ 55.63
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-[2-(bromomethyl)-2-phenylbutyl]-2,3-dichlorobenzene
CID 107310802
1-chloro-3-(2,2,2-tribromoethyl)benzene
CID 54491677
2-bromo-4-[2-(bromomethyl)-2-phenylbutyl]-1-methoxybenzene
CID 66049589
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dichlorobenzene
CID 79456363
1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene
CID 66047818
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene
CID 79447991
2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 79449871
2-[(4-chlorophenyl)methyl]-2-phenylbutan-1-amine
CID 55106585
2-[(3,4-dichlorophenyl)methyl]-2-phenylbutan-1-amine
CID 63523051
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453395
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene
CID 79448029
1-[1-bromo-2-(bromomethyl)-3-methoxypropan-2-yl]-3-chlorobenzene
CID 103985355

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene (CID 66048066) is 1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene is CCC(CBr)(Cc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene?
The InChIKey is VCOVZDMYHQXNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl/c1-2-17(13-18,15-8-4-3-5-9-15)12-14-7-6-10-16(19)11-14/h3-11H,2,12-13H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene?
1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene has a molecular weight of 337.69 g/mol, XLogP of 5.63, 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]-3-chlorobenzene is sourced from PubChem (CID 66048066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).