1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene

C16H15BrClFO2 — CID 63435216

IUPAC1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2cc(F)ccc2Br)cc1OC
InChIInChI=1S/C16H15BrClFO2/c1-9-6-14(20-2)15(21-3)8-11(9)16(18)12-7-10(19)4-5-13(12)17/h4-8,16H,1-3H3
InChIKeyWGLWLZWIKFXKKC-UHFFFAOYSA-N
MW373.65 g/mol
LogP5.24
Rot. Bonds4

About 1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene

1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 63435216) has the molecular formula C16H15BrClFO2 and a molecular weight of 373.65 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID63435216
Molecular FormulaC16H15BrClFO2
Molecular Weight373.65 g/mol
Exact Mass371.99
IUPAC Name1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Cl)c2cc(F)ccc2Br)cc1OC
InChIInChI=1S/C16H15BrClFO2/c1-9-6-14(20-2)15(21-3)8-11(9)16(18)12-7-10(19)4-5-13(12)17/h4-8,16H,1-3H3
InChIKeyWGLWLZWIKFXKKC-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
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-5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396203
1-bromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]-4-fluorobenzene
CID 63433665
(2-bromo-5-fluorophenyl)-(4-methoxy-2,5-dimethylphenyl)methanamine
CID 105032943
1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61084472
1-bromo-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481122
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63433300
1-bromo-2-[chloro-(2,4-dimethylphenyl)methyl]-4,5-dimethoxybenzene
CID 63432395
2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene
CID 63431799
2,3-dibromo-5-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538929
(2-bromo-5-fluorophenyl)-(2-fluoro-4,5-dimethoxyphenyl)methanol
CID 62867633
1-bromo-2-[chloro-(2-methoxyphenyl)methyl]-4,5-dimethoxybenzene
CID 61084783
1-bromo-2-[chloro-(2,4-difluorophenyl)methyl]-4-fluorobenzene
CID 63433650

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene (CID 63435216) is 1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Cl)c2cc(F)ccc2Br)cc1OC.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is WGLWLZWIKFXKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO2/c1-9-6-14(20-2)15(21-3)8-11(9)16(18)12-7-10(19)4-5-13(12)17/h4-8,16H,1-3H3.
What are the key properties of 1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene?
1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene has a molecular weight of 373.65 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 63435216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).