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

C15H12BrClF2O2 — CID 82771219

IUPAC1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)c(Cl)cc2F)c(OC)c1
InChIInChI=1S/C15H12BrClF2O2/c1-20-8-3-4-9(14(5-8)21-2)15(16)10-6-13(19)11(17)7-12(10)18/h3-7,15H,1-2H3
InChIKeyQVAXMHKVPQMVSG-UHFFFAOYSA-N
MW377.61 g/mol
LogP5.12
Rot. Bonds4

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

1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene (PubChem CID 82771219) has the molecular formula C15H12BrClF2O2 and a molecular weight of 377.61 g/mol. Its IUPAC name is 1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
PubChem CID82771219
Molecular FormulaC15H12BrClF2O2
Molecular Weight377.61 g/mol
Exact Mass375.97
IUPAC Name1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)c(Cl)cc2F)c(OC)c1
InChIInChI=1S/C15H12BrClF2O2/c1-20-8-3-4-9(14(5-8)21-2)15(16)10-6-13(19)11(17)7-12(10)18/h3-7,15H,1-2H3
InChIKeyQVAXMHKVPQMVSG-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 55.12
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-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400059
1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 104546466
1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82772679
1-[bromo-(4-chloro-2-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438278
1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304043
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
(4-chloro-2-fluorophenyl)-(2,4-dimethoxyphenyl)methanamine
CID 43197289
1-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443237
1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477582
1-(4-chloro-2,5-difluorophenyl)-1-(4-methoxy-2-methylphenyl)-N-methylmethanamine
CID 82772858
1-[bromo-(2,5-dichlorophenyl)methyl]-4-chloro-2-methoxybenzene
CID 63445203

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The IUPAC name of 1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene (CID 82771219) is 1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene is COc1ccc(C(Br)c2cc(F)c(Cl)cc2F)c(OC)c1.
What is the InChIKey of 1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
The InChIKey is QVAXMHKVPQMVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2O2/c1-20-8-3-4-9(14(5-8)21-2)15(16)10-6-13(19)11(17)7-12(10)18/h3-7,15H,1-2H3.
What are the key properties of 1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene?
1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene has a molecular weight of 377.61 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene is sourced from PubChem (CID 82771219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).