4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene

C13H18BrFO — CID 66050284

IUPAC4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene
SMILESCCCC(CBr)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H18BrFO/c1-3-4-11(9-14)7-10-5-6-13(16-2)12(15)8-10/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyXDLNWMVKZFJYOM-UHFFFAOYSA-N
MW289.19 g/mol
LogP4.19
Rot. Bonds6

About 4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene

4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene (PubChem CID 66050284) has the molecular formula C13H18BrFO and a molecular weight of 289.19 g/mol. Its IUPAC name is 4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene
PubChem CID66050284
Molecular FormulaC13H18BrFO
Molecular Weight289.19 g/mol
Exact Mass288.05
IUPAC Name4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene
SMILESCCCC(CBr)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H18BrFO/c1-3-4-11(9-14)7-10-5-6-13(16-2)12(15)8-10/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyXDLNWMVKZFJYOM-UHFFFAOYSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-methoxy-4-[(2R)-2-methylpentyl]benzene
CID 59468307
4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
CID 66043530
4-(3-chlorohexyl)-2-fluoro-1-methoxybenzene
CID 63460549
4-[3-bromo-2-(4-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
CID 79434131
1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
CID 62601628
1-(3-fluoro-4-methoxyphenyl)-3-methoxy-3-methyl-N-propylbutan-2-amine
CID 79198045
3-(3-fluoro-4-methoxyphenyl)-1,1-dimethoxypropan-2-amine
CID 79493441
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-N-propylbutan-2-amine
CID 64532602
4-[2-(chloromethyl)pentyl]-1,2-difluorobenzene
CID 82934974
1-(3-fluoro-4-methoxyphenyl)-4-propoxy-N-propylbutan-2-amine
CID 105122233
[3-ethyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-yl]hydrazine
CID 105293002
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-ol
CID 66058297

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene (CID 66050284) is 4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene is CCCC(CBr)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene?
The InChIKey is XDLNWMVKZFJYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO/c1-3-4-11(9-14)7-10-5-6-13(16-2)12(15)8-10/h5-6,8,11H,3-4,7,9H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene?
4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene has a molecular weight of 289.19 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)pentyl]-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 66050284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).