(E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid

C6H8BrFO2 — CID 88603313

IUPAC(E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid
SMILESCC(C)(C(=O)O)/C(F)=C\Br
InChIInChI=1S/C6H8BrFO2/c1-6(2,5(9)10)4(8)3-7/h3H,1-2H3,(H,9,10)/b4-3+
InChIKeyAXJJVOWXEQNPOK-ONEGZZNKSA-N
MW211.03 g/mol
LogP2.30
Rot. Bonds2

About (E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid

(E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid (PubChem CID 88603313) has the molecular formula C6H8BrFO2 and a molecular weight of 211.03 g/mol. Its IUPAC name is (E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid
PubChem CID88603313
Molecular FormulaC6H8BrFO2
Molecular Weight211.03 g/mol
Exact Mass209.97
IUPAC Name(E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid
SMILESCC(C)(C(=O)O)/C(F)=C\Br
InChIInChI=1S/C6H8BrFO2/c1-6(2,5(9)10)4(8)3-7/h3H,1-2H3,(H,9,10)/b4-3+
InChIKeyAXJJVOWXEQNPOK-ONEGZZNKSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.03
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(Z)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid
CID 15085720
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
2,2-dimethylpropanedioic acid;silver
CID 174269885
3-bromo-2,2-dimethylbut-3-enoic acid
CID 15085715
2-bromo-2-methylpropanoic acid
CID 159388254
2,2-dimethylpropanoic acid
CID 87781698
2-bromo-1-fluoroethenol
CID 173340388
2-methylpropan-2-amine;2,2,2-trifluoroacetic acid;hydroiodide
CID 173177783
2-bromo-2-hydroxypropanoic acid
CID 88707429
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
3-(bromomethylidene)-2,2,4,4-tetramethylpentane
CID 170849061
2,2-dimethylpropanoic acid;lanthanum
CID 160817860

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid?
The IUPAC name of (E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid (CID 88603313) is (E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid.
What is the SMILES notation for (E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid?
The canonical SMILES for (E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid is CC(C)(C(=O)O)/C(F)=C\Br.
What is the InChIKey of (E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid?
The InChIKey is AXJJVOWXEQNPOK-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8BrFO2/c1-6(2,5(9)10)4(8)3-7/h3H,1-2H3,(H,9,10)/b4-3+.
What are the key properties of (E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid?
(E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid has a molecular weight of 211.03 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-3-fluoro-2,2-dimethylbut-3-enoic acid is sourced from PubChem (CID 88603313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).