1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene

C17H18BrFO2 — CID 63447999

IUPAC1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
SMILESCOc1cc(F)c(C(Br)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C17H18BrFO2/c1-10-5-6-11(2)12(7-10)17(18)13-8-15(20-3)16(21-4)9-14(13)19/h5-9,17H,1-4H3
InChIKeyONEHZVNVKXALOY-UHFFFAOYSA-N
MW353.23 g/mol
LogP4.94
Rot. Bonds4

About 1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene

1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene (PubChem CID 63447999) has the molecular formula C17H18BrFO2 and a molecular weight of 353.23 g/mol. Its IUPAC name is 1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
PubChem CID63447999
Molecular FormulaC17H18BrFO2
Molecular Weight353.23 g/mol
Exact Mass352.05
IUPAC Name1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
SMILESCOc1cc(F)c(C(Br)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C17H18BrFO2/c1-10-5-6-11(2)12(7-10)17(18)13-8-15(20-3)16(21-4)9-14(13)19/h5-9,17H,1-4H3
InChIKeyONEHZVNVKXALOY-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 54.94
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-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene
CID 55197809
1-bromo-5-[bromo-(2-fluoro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396584
1-[bromo-(2,5-dimethylphenyl)methyl]-2,4-dimethoxybenzene
CID 63442063
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447907
2-[bromo-(2-fluorophenyl)methyl]-1-methoxy-4-methylbenzene
CID 63443769
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 55125430
1-bromo-5-[bromo-(5-chloro-2-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396538
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443811
5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63443341
1-fluoro-5-methoxy-4-(4-methyl-2-propan-2-ylphenyl)-2-propan-2-ylbenzene
CID 158608160
(2-fluoro-4,5-dimethoxyphenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 63048771
(4,5-dimethoxy-2-methylphenyl)-(2-fluoro-5-methylphenyl)methanamine
CID 62514648

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
The IUPAC name of 1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene (CID 63447999) is 1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene.
What is the SMILES notation for 1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
The canonical SMILES for 1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene is COc1cc(F)c(C(Br)c2cc(C)ccc2C)cc1OC.
What is the InChIKey of 1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
The InChIKey is ONEHZVNVKXALOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO2/c1-10-5-6-11(2)12(7-10)17(18)13-8-15(20-3)16(21-4)9-14(13)19/h5-9,17H,1-4H3.
What are the key properties of 1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene?
1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene has a molecular weight of 353.23 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene is sourced from PubChem (CID 63447999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).