2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid

C7H7F3O4 — CID 172893227

IUPAC2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid
SMILESO=C(O)C(C/C=C/C(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c8-7(9,10)3-1-2-4(5(11)12)6(13)14/h1,3-4H,2H2,(H,11,12)(H,13,14)/b3-1+
InChIKeyPFHKXVLUXDUWKO-HNQUOIGGSA-N
MW212.12 g/mol
LogP1.28
Rot. Bonds4

About 2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid

2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid (PubChem CID 172893227) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is 2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid.

Molecular Properties

Compound Name2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid
PubChem CID172893227
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Name2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid
SMILESO=C(O)C(C/C=C/C(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c8-7(9,10)3-1-2-4(5(11)12)6(13)14/h1,3-4H,2H2,(H,11,12)(H,13,14)/b3-1+
InChIKeyPFHKXVLUXDUWKO-HNQUOIGGSA-N
XLogP1.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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carbonic acid;1,1,1,4,4,4-hexafluorobut-2-ene
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4,4,4-trifluorobut-2-enyl hydrogen carbonate
CID 90256502
(E,5R,6R)-1,1,1-trifluoro-5,6-dimethyloct-2-ene
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CID 131873910
CID 131873910
(E)-5,5,5-trifluoropent-3-en-1-ol
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(E,2S)-2-amino-6,6-dimethylhept-4-enoic acid
CID 58150151
amino-[[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]amino]methanol
CID 143596283
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)
CID 175964923
2-(1-hydroxyethenyl)pent-4-enoic acid
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CID 87955946

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid?
The IUPAC name of 2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid (CID 172893227) is 2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid.
What is the SMILES notation for 2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid?
The canonical SMILES for 2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid is O=C(O)C(C/C=C/C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid?
The InChIKey is PFHKXVLUXDUWKO-HNQUOIGGSA-N. The full InChI is InChI=1S/C7H7F3O4/c8-7(9,10)3-1-2-4(5(11)12)6(13)14/h1,3-4H,2H2,(H,11,12)(H,13,14)/b3-1+.
What are the key properties of 2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid?
2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid has a molecular weight of 212.12 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid is sourced from PubChem (CID 172893227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).