1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene

C15H12Br2ClFO2 — CID 107959177

IUPAC1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Br)c2cccc(Br)c2F)c(OC)c1Cl
InChIInChI=1S/C15H12Br2ClFO2/c1-20-11-7-6-9(15(21-2)13(11)18)12(17)8-4-3-5-10(16)14(8)19/h3-7,12H,1-2H3
InChIKeyDESVEWDKHQZMRW-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.74
Rot. Bonds4

About 1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene

1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene (PubChem CID 107959177) has the molecular formula C15H12Br2ClFO2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene
PubChem CID107959177
Molecular FormulaC15H12Br2ClFO2
Molecular Weight438.52 g/mol
Exact Mass435.89
IUPAC Name1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Br)c2cccc(Br)c2F)c(OC)c1Cl
InChIInChI=1S/C15H12Br2ClFO2/c1-20-11-7-6-9(15(21-2)13(11)18)12(17)8-4-3-5-10(16)14(8)19/h3-7,12H,1-2H3
InChIKeyDESVEWDKHQZMRW-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'}

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Related Compounds

1-[bromo-(3-chloro-2-methylphenyl)methyl]-3-chloro-2,4-dimethoxybenzene
CID 107099391
(3-bromo-2,4-dimethoxyphenyl)-(3-bromo-2-fluorophenyl)methanamine
CID 107950938
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461531
1-[bromo-(3-bromo-5-chlorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene
CID 107959180
1-bromo-3-chloro-2,4-dimethoxybenzene
CID 53217015
(3-bromo-2-fluorophenyl)-(4-fluoro-2-methoxyphenyl)methanol
CID 86730397
(3-chloro-2,4-dimethoxyphenyl)-(2,4-dibromophenyl)methanamine
CID 107950937
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene
CID 107959175
(3-bromo-2-fluorophenyl)-(2-methoxyphenyl)methanamine
CID 106645247
1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057418
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene
CID 107959110
(3-bromo-2-fluorophenyl)-(5-fluoro-2-methoxyphenyl)methanamine
CID 107950245

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene?
The IUPAC name of 1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene (CID 107959177) is 1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene.
What is the SMILES notation for 1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene?
The canonical SMILES for 1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene is COc1ccc(C(Br)c2cccc(Br)c2F)c(OC)c1Cl.
What is the InChIKey of 1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene?
The InChIKey is DESVEWDKHQZMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClFO2/c1-20-11-7-6-9(15(21-2)13(11)18)12(17)8-4-3-5-10(16)14(8)19/h3-7,12H,1-2H3.
What are the key properties of 1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene?
1-[bromo-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene 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-(3-bromo-2-fluorophenyl)methyl]-3-chloro-2,4-dimethoxybenzene is sourced from PubChem (CID 107959177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).