2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene

C18H19Br2Cl — CID 107991967

IUPAC2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene
SMILESCCC(C)(C)c1ccc(C(Br)c2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C18H19Br2Cl/c1-4-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(21)11-16(15)19/h5-11,17H,4H2,1-3H3
InChIKeyYTXNWLAWSQTPJN-UHFFFAOYSA-N
MW430.61 g/mol
LogP7.27
Rot. Bonds4

About 2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene

2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene (PubChem CID 107991967) has the molecular formula C18H19Br2Cl and a molecular weight of 430.61 g/mol. Its IUPAC name is 2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene.

Molecular Properties

Compound Name2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene
PubChem CID107991967
Molecular FormulaC18H19Br2Cl
Molecular Weight430.61 g/mol
Exact Mass427.95
IUPAC Name2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene
SMILESCCC(C)(C)c1ccc(C(Br)c2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C18H19Br2Cl/c1-4-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(21)11-16(15)19/h5-11,17H,4H2,1-3H3
InChIKeyYTXNWLAWSQTPJN-UHFFFAOYSA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene?
The IUPAC name of 2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene (CID 107991967) is 2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene.
What is the SMILES notation for 2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene?
The canonical SMILES for 2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene is CCC(C)(C)c1ccc(C(Br)c2ccc(Cl)cc2Br)cc1.
What is the InChIKey of 2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene?
The InChIKey is YTXNWLAWSQTPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2Cl/c1-4-18(2,3)13-7-5-12(6-8-13)17(20)15-10-9-14(21)11-16(15)19/h5-11,17H,4H2,1-3H3.
What are the key properties of 2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene?
2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene has a molecular weight of 430.61 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene is sourced from PubChem (CID 107991967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).