2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene

C11H12BrFO — CID 114472657

IUPAC2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene
SMILESC=C(C)CCOc1ccc(F)cc1Br
InChIInChI=1S/C11H12BrFO/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-4,7H,1,5-6H2,2H3
InChIKeyBRATYQYMMVCMAO-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.93
Rot. Bonds4

About 2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene

2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene (PubChem CID 114472657) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene
PubChem CID114472657
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene
SMILESC=C(C)CCOc1ccc(F)cc1Br
InChIInChI=1S/C11H12BrFO/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-4,7H,1,5-6H2,2H3
InChIKeyBRATYQYMMVCMAO-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-fluorophenoxy)butan-2-one
CID 60666649
5-fluoro-2-(3-methylbut-3-enoxy)benzenesulfonamide
CID 114473030
3-(2-bromo-4-fluorophenoxy)-N'-hydroxypropanimidamide
CID 24694064
potassium trifluoro-[5-fluoro-2-(3-methylbut-3-enoxy)phenyl]boranuide
CID 114472982
2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771
2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene
CID 115649833
1-bromo-2-fluoro-4-(3-methylbut-3-enoxy)benzene
CID 114472666
2-bromo-4-fluoro-1-hex-5-enoxybenzene
CID 121012667
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
1-(2-bromo-4-fluorophenoxy)butan-2-ol
CID 60880483
[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]methanamine
CID 107686387
N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine
CID 62572554

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene?
The IUPAC name of 2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene (CID 114472657) is 2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene is C=C(C)CCOc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene?
The InChIKey is BRATYQYMMVCMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-4,7H,1,5-6H2,2H3.
What are the key properties of 2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene?
2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene has a molecular weight of 259.12 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene is sourced from PubChem (CID 114472657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).