1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene

C11H12BrFO — CID 102404987

IUPAC1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene
SMILESC=C(C)COCc1cc(F)ccc1Br
InChIInChI=1S/C11H12BrFO/c1-8(2)6-14-7-9-5-10(13)3-4-11(9)12/h3-5H,1,6-7H2,2H3
InChIKeyBAPITIAJVVBGEI-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.68
Rot. Bonds4

About 1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene

1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene (PubChem CID 102404987) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene
PubChem CID102404987
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene
SMILESC=C(C)COCc1cc(F)ccc1Br
InChIInChI=1S/C11H12BrFO/c1-8(2)6-14-7-9-5-10(13)3-4-11(9)12/h3-5H,1,6-7H2,2H3
InChIKeyBAPITIAJVVBGEI-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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

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CID 11845573
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CID 91759019
(2-bromo-5-fluorophenyl)methyl carbamate
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CID 91735693
tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
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1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene?
The IUPAC name of 1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene (CID 102404987) is 1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene.
What is the SMILES notation for 1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene?
The canonical SMILES for 1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene is C=C(C)COCc1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene?
The InChIKey is BAPITIAJVVBGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-8(2)6-14-7-9-5-10(13)3-4-11(9)12/h3-5H,1,6-7H2,2H3.
What are the key properties of 1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene?
1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene has a molecular weight of 259.12 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-2-(2-methylprop-2-enoxymethyl)benzene is sourced from PubChem (CID 102404987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).