1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene

C16H13Br2Cl3 — CID 79446063

IUPAC1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene
SMILESClc1ccc(C(CBr)(CBr)Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H13Br2Cl3/c17-9-16(10-18,12-2-5-13(19)6-3-12)8-11-1-4-14(20)7-15(11)21/h1-7H,8-10H2
InChIKeyMRLCKRRKDQYLRM-UHFFFAOYSA-N
MW471.45 g/mol
LogP6.92
Rot. Bonds5

About 1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene

1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene (PubChem CID 79446063) has the molecular formula C16H13Br2Cl3 and a molecular weight of 471.45 g/mol. Its IUPAC name is 1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene
PubChem CID79446063
Molecular FormulaC16H13Br2Cl3
Molecular Weight471.45 g/mol
Exact Mass467.84
IUPAC Name1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene
SMILESClc1ccc(C(CBr)(CBr)Cc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H13Br2Cl3/c17-9-16(10-18,12-2-5-13(19)6-3-12)8-11-1-4-14(20)7-15(11)21/h1-7H,8-10H2
InChIKeyMRLCKRRKDQYLRM-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 56.92
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-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1,4-dichlorobenzene
CID 79443813
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dichlorobenzene
CID 79456363
4-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-1,2-difluorobenzene
CID 82927129
1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene
CID 114862293
2,4-dichloro-1-[2,2-dibromo-2-[1,1-dibromo-2-(2,4-dichlorophenyl)ethyl]sulfonylethyl]benzene
CID 87151632
2,4-dichloro-1-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]benzene
CID 79444471
2-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]furan
CID 79455489
1,1-dibromo-2-(2,4-dichlorophenyl)ethanesulfinic acid
CID 66789276
2,4-dichloro-1-[1,1-dichloro-2-(2,4-dichlorophenyl)ethyl]benzene
CID 122575608
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene
CID 83142051
2-bromo-1-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-4-fluorobenzene
CID 79446810
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-difluorobenzene
CID 79455643

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene?
The IUPAC name of 1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene (CID 79446063) is 1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene.
What is the SMILES notation for 1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene?
The canonical SMILES for 1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene is Clc1ccc(C(CBr)(CBr)Cc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene?
The InChIKey is MRLCKRRKDQYLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2Cl3/c17-9-16(10-18,12-2-5-13(19)6-3-12)8-11-1-4-14(20)7-15(11)21/h1-7H,8-10H2.
What are the key properties of 1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene?
1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene has a molecular weight of 471.45 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(bromomethyl)-2-(4-chlorophenyl)propyl]-2,4-dichlorobenzene is sourced from PubChem (CID 79446063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).