1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene

C16H15Br2Cl — CID 81307063

IUPAC1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene
SMILESCC(C)c1ccc(C(Br)c2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C16H15Br2Cl/c1-10(2)11-3-5-12(6-4-11)16(18)13-7-8-14(17)15(19)9-13/h3-10,16H,1-2H3
InChIKeyOIMDPHCHYYMCEP-UHFFFAOYSA-N
MW402.56 g/mol
LogP6.71
Rot. Bonds3

About 1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene

1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene (PubChem CID 81307063) has the molecular formula C16H15Br2Cl and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene
PubChem CID81307063
Molecular FormulaC16H15Br2Cl
Molecular Weight402.56 g/mol
Exact Mass399.92
IUPAC Name1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene
SMILESCC(C)c1ccc(C(Br)c2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C16H15Br2Cl/c1-10(2)11-3-5-12(6-4-11)16(18)13-7-8-14(17)15(19)9-13/h3-10,16H,1-2H3
InChIKeyOIMDPHCHYYMCEP-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.71
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-bromo-2-chloro-4-propan-2-ylbenzene
CID 20739733
1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene
CID 81307567
1-[bromo-(4-bromo-3-chlorophenyl)methyl]-4-chloro-2,5-dimethylbenzene
CID 81307571
(1S)-1-(4-bromo-3-chlorophenyl)-N-methylethanamine
CID 130663868
(1R)-1-(4-bromo-3-chlorophenyl)-N-methylethanamine
CID 130690836
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
2-bromo-4-[bromo-(4-methylphenyl)methyl]-1-chlorobenzene
CID 107991616
1-[bromo-(4-bromo-3-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 81294064
5-[bromo-(4-bromo-3-chlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 81295883
1-bromo-4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-2-chlorobenzene
CID 104546441
2-bromo-4-[bromo-[4-(2-methylpropyl)phenyl]methyl]-1-chlorobenzene
CID 107991588
2-bromo-4-[bromo(phenyl)methyl]-1-chlorobenzene
CID 107991611

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene (CID 81307063) is 1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene is CC(C)c1ccc(C(Br)c2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of 1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene?
The InChIKey is OIMDPHCHYYMCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2Cl/c1-10(2)11-3-5-12(6-4-11)16(18)13-7-8-14(17)15(19)9-13/h3-10,16H,1-2H3.
What are the key properties of 1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene?
1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene has a molecular weight of 402.56 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-2-chlorobenzene is sourced from PubChem (CID 81307063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).