1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene

C16H15BrClFO2 — CID 63447907

IUPAC1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
SMILESCOc1cc(F)c(C(Br)c2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C16H15BrClFO2/c1-9-4-5-10(6-12(9)18)16(17)11-7-14(20-2)15(21-3)8-13(11)19/h4-8,16H,1-3H3
InChIKeyYSJJLHQSCUFACS-UHFFFAOYSA-N
MW373.65 g/mol
LogP5.29
Rot. Bonds4

About 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene

1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene (PubChem CID 63447907) has the molecular formula C16H15BrClFO2 and a molecular weight of 373.65 g/mol. Its IUPAC name is 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
PubChem CID63447907
Molecular FormulaC16H15BrClFO2
Molecular Weight373.65 g/mol
Exact Mass371.99
IUPAC Name1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
SMILESCOc1cc(F)c(C(Br)c2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C16H15BrClFO2/c1-9-4-5-10(6-12(9)18)16(17)11-7-14(20-2)15(21-3)8-13(11)19/h4-8,16H,1-3H3
InChIKeyYSJJLHQSCUFACS-UHFFFAOYSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.65
LogP ≤ 55.29
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

(3-chloro-4-methylphenyl)-(2-fluoro-4,5-dimethoxyphenyl)methanol
CID 63194903
2-[bromo-(3-chloro-4-methylphenyl)methyl]-4-chloro-1-methoxybenzene
CID 104546555
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1,2-dimethoxybenzene
CID 63439339
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477569
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447999
4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
CID 82878606
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107958779
2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene
CID 82890864
1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477519
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene
CID 81477672
(5-bromo-4-fluoro-2-methoxyphenyl)-(3-chloro-4-methylphenyl)methanol
CID 103395986

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
The IUPAC name of 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene (CID 63447907) is 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene.
What is the SMILES notation for 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
The canonical SMILES for 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene is COc1cc(F)c(C(Br)c2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
The InChIKey is YSJJLHQSCUFACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO2/c1-9-4-5-10(6-12(9)18)16(17)11-7-14(20-2)15(21-3)8-13(11)19/h4-8,16H,1-3H3.
What are the key properties of 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene has a molecular weight of 373.65 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene is sourced from PubChem (CID 63447907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).