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

C15H12Br2ClFO2 — CID 105400059

IUPAC1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
SMILESCOc1ccc(C(Br)c2cc(Cl)c(Br)cc2F)c(OC)c1
InChIInChI=1S/C15H12Br2ClFO2/c1-20-8-3-4-9(14(5-8)21-2)15(17)10-6-12(18)11(16)7-13(10)19/h3-7,15H,1-2H3
InChIKeyNRBJSXCPZMLATH-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.74
Rot. Bonds4

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

1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene (PubChem CID 105400059) has the molecular formula C15H12Br2ClFO2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
PubChem CID105400059
Molecular FormulaC15H12Br2ClFO2
Molecular Weight438.52 g/mol
Exact Mass435.89
IUPAC Name1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
SMILESCOc1ccc(C(Br)c2cc(Cl)c(Br)cc2F)c(OC)c1
InChIInChI=1S/C15H12Br2ClFO2/c1-20-8-3-4-9(14(5-8)21-2)15(17)10-6-12(18)11(16)7-13(10)19/h3-7,15H,1-2H3
InChIKeyNRBJSXCPZMLATH-UHFFFAOYSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82771219
1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399649
1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400009
1-bromo-2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-fluorobenzene
CID 63443408
1-[bromo-(4-chloro-2-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438278
1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82772679
1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304043
1-bromo-5-[bromo-(2-bromo-4-chlorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 107992301
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2,4-dimethoxybenzene
CID 81324228
1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene
CID 102884625
1-bromo-4-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-5-fluorobenzene
CID 105399972
2-[bromo-(4-bromo-2-methoxyphenyl)methyl]-1,4-dimethoxybenzene
CID 115369851

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene (CID 105400059) is 1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene is COc1ccc(C(Br)c2cc(Cl)c(Br)cc2F)c(OC)c1.
What is the InChIKey of 1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene?
The InChIKey is NRBJSXCPZMLATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClFO2/c1-20-8-3-4-9(14(5-8)21-2)15(17)10-6-12(18)11(16)7-13(10)19/h3-7,15H,1-2H3.
What are the key properties of 1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene has a molecular weight of 438.52 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105400059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).