2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid

C5H4BrF3O2 — CID 53395634

IUPAC2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid
SMILESCC(=C(Br)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H4BrF3O2/c1-2(5(7,8)9)3(6)4(10)11/h1H3,(H,10,11)
InChIKeyQOSBCILIDDOEPN-UHFFFAOYSA-N
MW232.98 g/mol
LogP2.30
Rot. Bonds1

About 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid

2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid (PubChem CID 53395634) has the molecular formula C5H4BrF3O2 and a molecular weight of 232.98 g/mol. Its IUPAC name is 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid
PubChem CID53395634
Molecular FormulaC5H4BrF3O2
Molecular Weight232.98 g/mol
Exact Mass231.93
IUPAC Name2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid
SMILESCC(=C(Br)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H4BrF3O2/c1-2(5(7,8)9)3(6)4(10)11/h1H3,(H,10,11)
InChIKeyQOSBCILIDDOEPN-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.98
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methanol;1,1,1-trifluoropropan-2-one
CID 143449036
bromo(trifluoro)methane;2-oxopropanoic acid
CID 174527725
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
magnesium;hydride;tris(2,2,2-trifluoroacetic acid)
CID 173424393
magnesium;hydride;bis(2,2,2-trifluoroacetic acid)
CID 173420344
bromo(trifluoro)methane;propan-2-one
CID 174337129
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
2,3,3-tribromoprop-2-enoic acid
CID 14227575
acetic acid;2,2,2-trifluoroacetamide
CID 172805732

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid?
The IUPAC name of 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid (CID 53395634) is 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid?
The canonical SMILES for 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid is CC(=C(Br)C(=O)O)C(F)(F)F.
What is the InChIKey of 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid?
The InChIKey is QOSBCILIDDOEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF3O2/c1-2(5(7,8)9)3(6)4(10)11/h1H3,(H,10,11).
What are the key properties of 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid?
2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid has a molecular weight of 232.98 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,4,4-trifluoro-3-methylbut-2-enoic acid is sourced from PubChem (CID 53395634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).