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

C16H15Cl2FO2 — CID 81481475

IUPAC1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
SMILESCOc1cc(Cl)c(C(Cl)c2cccc(C)c2F)cc1OC
InChIInChI=1S/C16H15Cl2FO2/c1-9-5-4-6-10(16(9)19)15(18)11-7-13(20-2)14(21-3)8-12(11)17/h4-8,15H,1-3H3
InChIKeyXLYKNDHYCOQHSC-UHFFFAOYSA-N
MW329.20 g/mol
LogP5.13
Rot. Bonds4

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

1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene (PubChem CID 81481475) has the molecular formula C16H15Cl2FO2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
PubChem CID81481475
Molecular FormulaC16H15Cl2FO2
Molecular Weight329.20 g/mol
Exact Mass328.04
IUPAC Name1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
SMILESCOc1cc(Cl)c(C(Cl)c2cccc(C)c2F)cc1OC
InChIInChI=1S/C16H15Cl2FO2/c1-9-5-4-6-10(16(9)19)15(18)11-7-13(20-2)14(21-3)8-12(11)17/h4-8,15H,1-3H3
InChIKeyXLYKNDHYCOQHSC-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.20
LogP ≤ 55.13
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-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481122
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene
CID 107959110
1-chloro-2-[chloro-(5-chloro-2-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 63433124
1-[chloro-(3-chloro-2-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 107099241
1-chloro-2-[chloro-(3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 63432995
1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63435134
1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61084472
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63433300
1-[chloro-(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63434780
1-[chloro-(2-fluoro-3-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103303846
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene
CID 81477672
1-[chloro-(2,4-dimethylphenyl)methyl]-2-fluoro-3-methylbenzene
CID 81477595

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene?
The IUPAC name of 1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene (CID 81481475) is 1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene.
What is the SMILES notation for 1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene?
The canonical SMILES for 1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene is COc1cc(Cl)c(C(Cl)c2cccc(C)c2F)cc1OC.
What is the InChIKey of 1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene?
The InChIKey is XLYKNDHYCOQHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FO2/c1-9-5-4-6-10(16(9)19)15(18)11-7-13(20-2)14(21-3)8-12(11)17/h4-8,15H,1-3H3.
What are the key properties of 1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene?
1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene has a molecular weight of 329.20 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene is sourced from PubChem (CID 81481475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).