5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene

C17H18BrFO2 — CID 65296664

IUPAC5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
SMILESCOc1ccc(OC)c(C(Br)c2cc(C)c(F)c(C)c2)c1
InChIInChI=1S/C17H18BrFO2/c1-10-7-12(8-11(2)17(10)19)16(18)14-9-13(20-3)5-6-15(14)21-4/h5-9,16H,1-4H3
InChIKeyQHMWGTNPZOKTMR-UHFFFAOYSA-N
MW353.23 g/mol
LogP4.94
Rot. Bonds4

About 5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene

5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene (PubChem CID 65296664) has the molecular formula C17H18BrFO2 and a molecular weight of 353.23 g/mol. Its IUPAC name is 5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
PubChem CID65296664
Molecular FormulaC17H18BrFO2
Molecular Weight353.23 g/mol
Exact Mass352.05
IUPAC Name5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
SMILESCOc1ccc(OC)c(C(Br)c2cc(C)c(F)c(C)c2)c1
InChIInChI=1S/C17H18BrFO2/c1-10-7-12(8-11(2)17(10)19)16(18)14-9-13(20-3)5-6-15(14)21-4/h5-9,16H,1-4H3
InChIKeyQHMWGTNPZOKTMR-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

5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63443341
2-[bromo-(4-bromo-2-methylphenyl)methyl]-1,4-dimethoxybenzene
CID 63437065
5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63186895
2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylthiophene
CID 61096679
2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylfuran
CID 61096479
1-[bromo-(2-methoxy-5-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438493
1-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 81284508
2-[bromo-(4-bromo-2-methoxyphenyl)methyl]-1,4-dimethoxybenzene
CID 115369851
1-[bromo-(2,4-dimethoxyphenyl)methyl]-3,5-dimethylbenzene
CID 63441977
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441261
2-[bromo-(3-fluoro-4-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 55199736
1-[bromo-(2,5-dimethoxyphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863008

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene?
The IUPAC name of 5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene (CID 65296664) is 5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene is COc1ccc(OC)c(C(Br)c2cc(C)c(F)c(C)c2)c1.
What is the InChIKey of 5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene?
The InChIKey is QHMWGTNPZOKTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO2/c1-10-7-12(8-11(2)17(10)19)16(18)14-9-13(20-3)5-6-15(14)21-4/h5-9,16H,1-4H3.
What are the key properties of 5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene?
5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene 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 5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 65296664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).