1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene

C18H13Br2Cl — CID 79590704

IUPAC1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene
SMILESCc1ccc(C(Br)c2ccc(Br)c3ccccc23)cc1Cl
InChIInChI=1S/C18H13Br2Cl/c1-11-6-7-12(10-17(11)21)18(20)15-8-9-16(19)14-5-3-2-4-13(14)15/h2-10,18H,1H3
InChIKeyBZBZAGBQOJQFQP-UHFFFAOYSA-N
MW424.56 g/mol
LogP7.05
Rot. Bonds2

About 1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene

1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene (PubChem CID 79590704) has the molecular formula C18H13Br2Cl and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene
PubChem CID79590704
Molecular FormulaC18H13Br2Cl
Molecular Weight424.56 g/mol
Exact Mass421.91
IUPAC Name1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene
SMILESCc1ccc(C(Br)c2ccc(Br)c3ccccc23)cc1Cl
InChIInChI=1S/C18H13Br2Cl/c1-11-6-7-12(10-17(11)21)18(20)15-8-9-16(19)14-5-3-2-4-13(14)15/h2-10,18H,1H3
InChIKeyBZBZAGBQOJQFQP-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 57.05
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 1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene?
The IUPAC name of 1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene (CID 79590704) is 1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene.
What is the SMILES notation for 1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene?
The canonical SMILES for 1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene is Cc1ccc(C(Br)c2ccc(Br)c3ccccc23)cc1Cl.
What is the InChIKey of 1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene?
The InChIKey is BZBZAGBQOJQFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2Cl/c1-11-6-7-12(10-17(11)21)18(20)15-8-9-16(19)14-5-3-2-4-13(14)15/h2-10,18H,1H3.
What are the key properties of 1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene?
1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene has a molecular weight of 424.56 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene is sourced from PubChem (CID 79590704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).