1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene

C18H19Br3 — CID 107980960

IUPAC1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene
SMILESCCC(C)(C)c1ccc(C(Br)c2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C18H19Br3/c1-4-18(2,3)14-7-5-12(6-8-14)17(21)13-9-15(19)11-16(20)10-13/h5-11,17H,4H2,1-3H3
InChIKeyCYLIDLVACRPIGU-UHFFFAOYSA-N
MW475.06 g/mol
LogP7.38
Rot. Bonds4

About 1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene

1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene (PubChem CID 107980960) has the molecular formula C18H19Br3 and a molecular weight of 475.06 g/mol. Its IUPAC name is 1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene
PubChem CID107980960
Molecular FormulaC18H19Br3
Molecular Weight475.06 g/mol
Exact Mass471.90
IUPAC Name1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene
SMILESCCC(C)(C)c1ccc(C(Br)c2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C18H19Br3/c1-4-18(2,3)14-7-5-12(6-8-14)17(21)13-9-15(19)11-16(20)10-13/h5-11,17H,4H2,1-3H3
InChIKeyCYLIDLVACRPIGU-UHFFFAOYSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.06
LogP ≤ 57.38
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

4-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-1,2-dichlorobenzene
CID 66259978
3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]furan
CID 66259979
2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene
CID 107991967
4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene
CID 66257841
1-(1-bromo-3-methylbutyl)-4-(2-methylbutan-2-yl)benzene
CID 66260360
2,2-dimethyl-1-[4-(2-methylbutan-2-yl)phenyl]propan-1-amine
CID 66259173
1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene
CID 118596148
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
1-(1-chloroethyl)-4-(2-methylbutan-2-yl)benzene
CID 66259205
(5-bromothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 107964313
1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene
CID 66257463
(4-fluoro-3-methylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 66260153

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene?
The IUPAC name of 1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene (CID 107980960) is 1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene.
What is the SMILES notation for 1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene?
The canonical SMILES for 1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene is CCC(C)(C)c1ccc(C(Br)c2cc(Br)cc(Br)c2)cc1.
What is the InChIKey of 1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene?
The InChIKey is CYLIDLVACRPIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br3/c1-4-18(2,3)14-7-5-12(6-8-14)17(21)13-9-15(19)11-16(20)10-13/h5-11,17H,4H2,1-3H3.
What are the key properties of 1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene?
1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene has a molecular weight of 475.06 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]benzene is sourced from PubChem (CID 107980960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).