1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene

C13H18BrFO2 — CID 103034332

IUPAC1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
SMILESCOC(C)(C)CCOc1c(F)cccc1CBr
InChIInChI=1S/C13H18BrFO2/c1-13(2,16-3)7-8-17-12-10(9-14)5-4-6-11(12)15/h4-6H,7-9H2,1-3H3
InChIKeyYRDKPDSMSLIAIN-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.91
Rot. Bonds6

About 1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene

1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene (PubChem CID 103034332) has the molecular formula C13H18BrFO2 and a molecular weight of 305.19 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
PubChem CID103034332
Molecular FormulaC13H18BrFO2
Molecular Weight305.19 g/mol
Exact Mass304.05
IUPAC Name1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
SMILESCOC(C)(C)CCOc1c(F)cccc1CBr
InChIInChI=1S/C13H18BrFO2/c1-13(2,16-3)7-8-17-12-10(9-14)5-4-6-11(12)15/h4-6H,7-9H2,1-3H3
InChIKeyYRDKPDSMSLIAIN-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.91
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-(chloromethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
CID 103034330
N-[[3-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]ethanamine
CID 103032899
4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112613920
3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline
CID 103032548
1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
CID 112614053
1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 112613586
1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene
CID 112614027
[3-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methanol
CID 103034160
N-[[3-fluoro-2-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 112610713
4-[2-(2-aminopropyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112615925
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188
2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene
CID 115956804

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene (CID 103034332) is 1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene is COC(C)(C)CCOc1c(F)cccc1CBr.
What is the InChIKey of 1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene?
The InChIKey is YRDKPDSMSLIAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO2/c1-13(2,16-3)7-8-17-12-10(9-14)5-4-6-11(12)15/h4-6H,7-9H2,1-3H3.
What are the key properties of 1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene?
1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene has a molecular weight of 305.19 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene is sourced from PubChem (CID 103034332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).