5,5,5-trifluoro-4-iminopent-2-enoic acid

C5H4F3NO2 — CID 155718561

IUPAC5,5,5-trifluoro-4-iminopent-2-enoic acid
SMILES[H]/N=C(\C=CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H4F3NO2/c6-5(7,8)3(9)1-2-4(10)11/h1-2,9H,(H,10,11)/b2-1?,9-3+
InChIKeyCKJLUVYWWPIDTK-AQQUKUKPSA-N
MW167.09 g/mol
LogP1.21
Rot. Bonds2

About 5,5,5-trifluoro-4-iminopent-2-enoic acid

5,5,5-trifluoro-4-iminopent-2-enoic acid (PubChem CID 155718561) has the molecular formula C5H4F3NO2 and a molecular weight of 167.09 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-iminopent-2-enoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-4-iminopent-2-enoic acid
PubChem CID155718561
Molecular FormulaC5H4F3NO2
Molecular Weight167.09 g/mol
Exact Mass167.02
IUPAC Name5,5,5-trifluoro-4-iminopent-2-enoic acid
SMILES[H]/N=C(\C=CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H4F3NO2/c6-5(7,8)3(9)1-2-4(10)11/h1-2,9H,(H,10,11)/b2-1?,9-3+
InChIKeyCKJLUVYWWPIDTK-AQQUKUKPSA-N
XLogP1.21
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.09
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1,1,1,5,5,5-hexafluoropent-3-en-2-imine
CID 134992734
but-2-enedioic acid;dihydrate
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azane;bis((E)-but-2-enedioic acid)
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(Z)-but-2-enedioic acid;gold
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(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
CID 76552400
CID 76552400

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-iminopent-2-enoic acid?
The IUPAC name of 5,5,5-trifluoro-4-iminopent-2-enoic acid (CID 155718561) is 5,5,5-trifluoro-4-iminopent-2-enoic acid.
What is the SMILES notation for 5,5,5-trifluoro-4-iminopent-2-enoic acid?
The canonical SMILES for 5,5,5-trifluoro-4-iminopent-2-enoic acid is [H]/N=C(\C=CC(=O)O)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-iminopent-2-enoic acid?
The InChIKey is CKJLUVYWWPIDTK-AQQUKUKPSA-N. The full InChI is InChI=1S/C5H4F3NO2/c6-5(7,8)3(9)1-2-4(10)11/h1-2,9H,(H,10,11)/b2-1?,9-3+.
What are the key properties of 5,5,5-trifluoro-4-iminopent-2-enoic acid?
5,5,5-trifluoro-4-iminopent-2-enoic acid has a molecular weight of 167.09 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-iminopent-2-enoic acid is sourced from PubChem (CID 155718561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).