1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene

C13H6Br2Cl3F — CID 105400009

IUPAC1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene
SMILESFc1cc(Br)c(Cl)cc1C(Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H6Br2Cl3F/c14-9-5-12(19)8(4-11(9)18)13(15)7-2-1-6(16)3-10(7)17/h1-5,13H
InChIKeyKGYRZVXLICAENG-UHFFFAOYSA-N
MW447.36 g/mol
LogP7.03
Rot. Bonds2

About 1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene

1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene (PubChem CID 105400009) has the molecular formula C13H6Br2Cl3F and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene
PubChem CID105400009
Molecular FormulaC13H6Br2Cl3F
Molecular Weight447.36 g/mol
Exact Mass443.79
IUPAC Name1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene
SMILESFc1cc(Br)c(Cl)cc1C(Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H6Br2Cl3F/c14-9-5-12(19)8(4-11(9)18)13(15)7-2-1-6(16)3-10(7)17/h1-5,13H
InChIKeyKGYRZVXLICAENG-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[bromo-(2,4-dichlorophenyl)methyl]-2,4,5-trifluorobenzene
CID 103304158
1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399963
1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400059
1,4-dibromo-2-[bromo-(2,4-dichlorophenyl)methyl]-5-methylbenzene
CID 81474218
1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400116
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-1,4-dichlorobenzene
CID 63445029
1-[bromo-(2-chloro-6-fluorophenyl)methyl]-2,4-dichlorobenzene
CID 63443899
1-bromo-4-[1-bromo-2-(3-chlorophenyl)ethyl]-2-chloro-5-fluorobenzene
CID 105400119
1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477553
(4-bromo-5-chloro-2-fluorophenyl)-(2,4-difluorophenyl)methanamine
CID 105398640
(4-bromo-5-chloro-2-fluorophenyl)-(4-fluoro-3-methylphenyl)methanol
CID 105399490
1-[bromo-(2-iodophenyl)methyl]-2,4-dichlorobenzene
CID 63444485

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene (CID 105400009) is 1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene is Fc1cc(Br)c(Cl)cc1C(Br)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene?
The InChIKey is KGYRZVXLICAENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2Cl3F/c14-9-5-12(19)8(4-11(9)18)13(15)7-2-1-6(16)3-10(7)17/h1-5,13H.
What are the key properties of 1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene has a molecular weight of 447.36 g/mol, XLogP of 7.03, 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-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105400009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).