2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene

C13H18BrFO — CID 107699131

IUPAC2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene
SMILESCCC(CC)COc1ccc(F)cc1CBr
InChIInChI=1S/C13H18BrFO/c1-3-10(4-2)9-16-13-6-5-12(15)7-11(13)8-14/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyFOABMCGBUGEAHY-UHFFFAOYSA-N
MW289.19 g/mol
LogP4.54
Rot. Bonds6

About 2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene

2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene (PubChem CID 107699131) has the molecular formula C13H18BrFO and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene
PubChem CID107699131
Molecular FormulaC13H18BrFO
Molecular Weight289.19 g/mol
Exact Mass288.05
IUPAC Name2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene
SMILESCCC(CC)COc1ccc(F)cc1CBr
InChIInChI=1S/C13H18BrFO/c1-3-10(4-2)9-16-13-6-5-12(15)7-11(13)8-14/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyFOABMCGBUGEAHY-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
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-(bromomethyl)-1-(2,2-difluoroethoxy)-4-fluorobenzene
CID 107699186
1-[4-fluoro-2-(hydroxymethyl)phenoxy]butan-2-ol
CID 107698659
2-(bromomethyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 89437019
2-(bromomethyl)-4-fluoro-1-phenylmethoxybenzene
CID 90051014
2-(bromomethyl)-1-[(2,5-dimethylphenyl)methoxy]-4-fluorobenzene
CID 107698949
2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
CID 107699042
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
1-(2-ethoxy-5-fluorophenyl)propan-2-amine
CID 55254144
2-(bromomethyl)-1-[(5-chloro-2-fluorophenyl)methoxy]-4-fluorobenzene
CID 107698978
1-(2-bromo-4-fluorophenoxy)butan-2-ol
CID 60880483
[2-(bromomethyl)-4-fluorophenyl] carbamate
CID 152652489
2-(bromomethyl)-4-chloro-1-(2-methylpropoxy)benzene
CID 43142000

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene?
The IUPAC name of 2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene (CID 107699131) is 2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene.
What is the SMILES notation for 2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene?
The canonical SMILES for 2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene is CCC(CC)COc1ccc(F)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene?
The InChIKey is FOABMCGBUGEAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO/c1-3-10(4-2)9-16-13-6-5-12(15)7-11(13)8-14/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene?
2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene has a molecular weight of 289.19 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(2-ethylbutoxy)-4-fluorobenzene is sourced from PubChem (CID 107699131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).