2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid

C12H12BrFO2 — CID 102639583

IUPAC2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid
SMILESC=CC(C)(Cc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H12BrFO2/c1-3-12(2,11(15)16)7-8-4-5-9(14)6-10(8)13/h3-6H,1,7H2,2H3,(H,15,16)
InChIKeyGFRAGXWDGANIAN-UHFFFAOYSA-N
MW287.13 g/mol
LogP3.41
Rot. Bonds4

About 2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid

2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid (PubChem CID 102639583) has the molecular formula C12H12BrFO2 and a molecular weight of 287.13 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid
PubChem CID102639583
Molecular FormulaC12H12BrFO2
Molecular Weight287.13 g/mol
Exact Mass286.00
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid
SMILESC=CC(C)(Cc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H12BrFO2/c1-3-12(2,11(15)16)7-8-4-5-9(14)6-10(8)13/h3-6H,1,7H2,2H3,(H,15,16)
InChIKeyGFRAGXWDGANIAN-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-fluorophenyl)-3,3-dimethylbutanoic acid
CID 81004360
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446388
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one
CID 116598686
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 55122575
3-[(2-bromo-4-fluorophenyl)methyl-tert-butylamino]propanoic acid
CID 54925812
1-(2-bromo-4-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 62605952
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639801
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one
CID 79063196
1-(2-bromo-4-fluorophenyl)-2-(4-bromophenyl)propan-2-amine
CID 63408189

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid (CID 102639583) is 2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid is C=CC(C)(Cc1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid?
The InChIKey is GFRAGXWDGANIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO2/c1-3-12(2,11(15)16)7-8-4-5-9(14)6-10(8)13/h3-6H,1,7H2,2H3,(H,15,16).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid?
2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid has a molecular weight of 287.13 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid is sourced from PubChem (CID 102639583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).