1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene

C17H18BrCl — CID 63430575

IUPAC1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene
SMILESCC(C)Cc1ccc(C(Cl)c2ccccc2Br)cc1
InChIInChI=1S/C17H18BrCl/c1-12(2)11-13-7-9-14(10-8-13)17(19)15-5-3-4-6-16(15)18/h3-10,12,17H,11H2,1-2H3
InChIKeyKJAIDQSGRXXPIQ-UHFFFAOYSA-N
MW337.69 g/mol
LogP5.98
Rot. Bonds4

About 1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene

1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene (PubChem CID 63430575) has the molecular formula C17H18BrCl and a molecular weight of 337.69 g/mol. Its IUPAC name is 1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene
PubChem CID63430575
Molecular FormulaC17H18BrCl
Molecular Weight337.69 g/mol
Exact Mass336.03
IUPAC Name1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene
SMILESCC(C)Cc1ccc(C(Cl)c2ccccc2Br)cc1
InChIInChI=1S/C17H18BrCl/c1-12(2)11-13-7-9-14(10-8-13)17(19)15-5-3-4-6-16(15)18/h3-10,12,17H,11H2,1-2H3
InChIKeyKJAIDQSGRXXPIQ-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.69
LogP ≤ 55.98
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-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene
CID 63430622
1-bromo-2-[chloro-(4-methoxyphenyl)methyl]benzene
CID 63428732
4-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1-fluorobenzene
CID 63430619
1-[chloro-(4-ethoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431022
4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene
CID 63430663
1-bromo-2-[1-bromo-3-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 79454413
2,4-dichloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene
CID 63430749
1-bromo-2-[4-(2-methylpropyl)phenyl]benzene
CID 145150198
N-[(2-bromophenyl)methyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 43221361
1-[bromo(phenyl)methyl]-4-(2-methylpropyl)benzene
CID 19010746
1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431171
2,6-dibromo-N-[1-[4-(2-methylpropyl)phenyl]ethyl]aniline
CID 107597117

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene?
The IUPAC name of 1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene (CID 63430575) is 1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene.
What is the SMILES notation for 1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene?
The canonical SMILES for 1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene is CC(C)Cc1ccc(C(Cl)c2ccccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene?
The InChIKey is KJAIDQSGRXXPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl/c1-12(2)11-13-7-9-14(10-8-13)17(19)15-5-3-4-6-16(15)18/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene?
1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene has a molecular weight of 337.69 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene is sourced from PubChem (CID 63430575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).