1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene

C14H9Br2Cl2F — CID 81472723

IUPAC1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2ccc(F)cc2Cl)cc1Br
InChIInChI=1S/C14H9Br2Cl2F/c1-7-4-12(16)10(6-11(7)15)14(18)9-3-2-8(19)5-13(9)17/h2-6,14H,1H3
InChIKeyCAHVVMSAIJPZBL-UHFFFAOYSA-N
MW426.94 g/mol
LogP6.64
Rot. Bonds2

About 1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene

1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene (PubChem CID 81472723) has the molecular formula C14H9Br2Cl2F and a molecular weight of 426.94 g/mol. Its IUPAC name is 1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene
PubChem CID81472723
Molecular FormulaC14H9Br2Cl2F
Molecular Weight426.94 g/mol
Exact Mass423.84
IUPAC Name1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2ccc(F)cc2Cl)cc1Br
InChIInChI=1S/C14H9Br2Cl2F/c1-7-4-12(16)10(6-11(7)15)14(18)9-3-2-8(19)5-13(9)17/h2-6,14H,1H3
InChIKeyCAHVVMSAIJPZBL-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 56.64
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-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81051365
1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene
CID 81473803
1,4-dibromo-2-[chloro-(2-chloro-6-fluorophenyl)methyl]-5-methylbenzene
CID 81473874
1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
CID 81473564
2,4-dichloro-1-[chloro-(5-fluoro-2-methylphenyl)methyl]benzene
CID 55198991
2-[chloro-(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylbenzene
CID 63431338
1,4-dibromo-2-[1-chloro-2-(4-fluorophenyl)ethyl]-5-methylbenzene
CID 81472720
(2,5-dibromo-4-methylphenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 81473098
1,4-dibromo-2-[(4-bromo-3-chlorophenyl)-chloromethyl]-5-methylbenzene
CID 81472967
1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
CID 81474193
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63433300
1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene
CID 81473241

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene (CID 81472723) is 1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene is Cc1cc(Br)c(C(Cl)c2ccc(F)cc2Cl)cc1Br.
What is the InChIKey of 1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene?
The InChIKey is CAHVVMSAIJPZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2Cl2F/c1-7-4-12(16)10(6-11(7)15)14(18)9-3-2-8(19)5-13(9)17/h2-6,14H,1H3.
What are the key properties of 1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene?
1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene has a molecular weight of 426.94 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene is sourced from PubChem (CID 81472723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).