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

C15H12BrCl2FO2 — CID 107959175

IUPAC1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Cl)c2ccc(F)c(Br)c2)c(OC)c1Cl
InChIInChI=1S/C15H12BrCl2FO2/c1-20-12-6-4-9(15(21-2)14(12)18)13(17)8-3-5-11(19)10(16)7-8/h3-7,13H,1-2H3
InChIKeyQFVHGVFHSJMJBF-UHFFFAOYSA-N
MW394.07 g/mol
LogP5.59
Rot. Bonds4

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

1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene (PubChem CID 107959175) has the molecular formula C15H12BrCl2FO2 and a molecular weight of 394.07 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene
PubChem CID107959175
Molecular FormulaC15H12BrCl2FO2
Molecular Weight394.07 g/mol
Exact Mass391.94
IUPAC Name1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Cl)c2ccc(F)c(Br)c2)c(OC)c1Cl
InChIInChI=1S/C15H12BrCl2FO2/c1-20-12-6-4-9(15(21-2)14(12)18)13(17)8-3-5-11(19)10(16)7-8/h3-7,13H,1-2H3
InChIKeyQFVHGVFHSJMJBF-UHFFFAOYSA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.07
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 107958879
1-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 107959191
1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 107958956
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene
CID 82771654
(3-bromo-4-chlorophenyl)-(3-chloro-2,4-dimethoxyphenyl)methanamine
CID 107998932
1-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]naphthalene
CID 107958992
1-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 82876669
1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene
CID 79756898
2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene
CID 61082924
(3-bromo-4-fluorophenyl)-(4-chloro-3-methoxyphenyl)methanol
CID 79697409
1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene
CID 107959131
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107958779

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene (CID 107959175) is 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene is COc1ccc(C(Cl)c2ccc(F)c(Br)c2)c(OC)c1Cl.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene?
The InChIKey is QFVHGVFHSJMJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2FO2/c1-20-12-6-4-9(15(21-2)14(12)18)13(17)8-3-5-11(19)10(16)7-8/h3-7,13H,1-2H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene?
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene has a molecular weight of 394.07 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene is sourced from PubChem (CID 107959175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).