1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene

C14H9Br2Cl2F — CID 105399598

IUPAC1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
SMILESCc1ccc(C(Cl)c2cc(Cl)c(Br)cc2F)c(Br)c1
InChIInChI=1S/C14H9Br2Cl2F/c1-7-2-3-8(10(15)4-7)14(18)9-5-12(17)11(16)6-13(9)19/h2-6,14H,1H3
InChIKeyPFFFXMMDJQVDSU-UHFFFAOYSA-N
MW426.94 g/mol
LogP6.64
Rot. Bonds2

About 1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene

1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene (PubChem CID 105399598) has the molecular formula C14H9Br2Cl2F and a molecular weight of 426.94 g/mol. Its IUPAC name is 1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
PubChem CID105399598
Molecular FormulaC14H9Br2Cl2F
Molecular Weight426.94 g/mol
Exact Mass423.84
IUPAC Name1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
SMILESCc1ccc(C(Cl)c2cc(Cl)c(Br)cc2F)c(Br)c1
InChIInChI=1S/C14H9Br2Cl2F/c1-7-2-3-8(10(15)4-7)14(18)9-5-12(17)11(16)6-13(9)19/h2-6,14H,1H3
InChIKeyPFFFXMMDJQVDSU-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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
CID 105399635
1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399649
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 105398729
1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399590
2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene
CID 55198729
1-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,4-dimethylbenzene
CID 114024870
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861169
1-chloro-4-[chloro-(2,4-dimethylphenyl)methyl]-2,5-difluorobenzene
CID 82771221
1-[chloro-(2-chloro-4-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 106863202
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400116
1-(4-bromo-5-chloro-2-fluorophenyl)-2-(2,5-dimethylphenyl)ethanamine
CID 105398473

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene (CID 105399598) is 1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene is Cc1ccc(C(Cl)c2cc(Cl)c(Br)cc2F)c(Br)c1.
What is the InChIKey of 1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The InChIKey is PFFFXMMDJQVDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2Cl2F/c1-7-2-3-8(10(15)4-7)14(18)9-5-12(17)11(16)6-13(9)19/h2-6,14H,1H3.
What are the key properties of 1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene 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-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105399598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).