1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene

C18H13BrCl2 — CID 79592610

IUPAC1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene
SMILESCc1c(Br)cccc1C(Cl)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C18H13BrCl2/c1-11-12(7-4-8-16(11)19)18(21)15-9-10-17(20)14-6-3-2-5-13(14)15/h2-10,18H,1H3
InChIKeyKHBWXQUAVYDQDU-UHFFFAOYSA-N
MW380.11 g/mol
LogP6.89
Rot. Bonds2

About 1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene

1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene (PubChem CID 79592610) has the molecular formula C18H13BrCl2 and a molecular weight of 380.11 g/mol. Its IUPAC name is 1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene.

Molecular Properties

Compound Name1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene
PubChem CID79592610
Molecular FormulaC18H13BrCl2
Molecular Weight380.11 g/mol
Exact Mass377.96
IUPAC Name1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene
SMILESCc1c(Br)cccc1C(Cl)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C18H13BrCl2/c1-11-12(7-4-8-16(11)19)18(21)15-9-10-17(20)14-6-3-2-5-13(14)15/h2-10,18H,1H3
InChIKeyKHBWXQUAVYDQDU-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.11
LogP ≤ 56.89
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-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene?
The IUPAC name of 1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene (CID 79592610) is 1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene.
What is the SMILES notation for 1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene?
The canonical SMILES for 1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene is Cc1c(Br)cccc1C(Cl)c1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene?
The InChIKey is KHBWXQUAVYDQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2/c1-11-12(7-4-8-16(11)19)18(21)15-9-10-17(20)14-6-3-2-5-13(14)15/h2-10,18H,1H3.
What are the key properties of 1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene?
1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene has a molecular weight of 380.11 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-methylphenyl)-chloromethyl]-4-chloronaphthalene is sourced from PubChem (CID 79592610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).