(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid

C8H8F3NO2 — CID 167006313

IUPAC(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid
SMILESC=N/C(=C\C(=C/C)C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-3-5(7(13)14)4-6(12-2)8(9,10)11/h3-4H,2H2,1H3,(H,13,14)/b5-3+,6-4-
InChIKeyWCYCDYNLBWKOFG-UZNMPDEFSA-N
MW207.15 g/mol
LogP2.16
Rot. Bonds3

About (Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid

(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid (PubChem CID 167006313) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is (Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid.

Molecular Properties

Compound Name(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid
PubChem CID167006313
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Name(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid
SMILESC=N/C(=C\C(=C/C)C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-3-5(7(13)14)4-6(12-2)8(9,10)11/h3-4H,2H2,1H3,(H,13,14)/b5-3+,6-4-
InChIKeyWCYCDYNLBWKOFG-UZNMPDEFSA-N
XLogP2.16
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid?
The IUPAC name of (Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid (CID 167006313) is (Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid.
What is the SMILES notation for (Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid?
The canonical SMILES for (Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid is C=N/C(=C\C(=C/C)C(=O)O)C(F)(F)F.
What is the InChIKey of (Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid?
The InChIKey is WCYCDYNLBWKOFG-UZNMPDEFSA-N. The full InChI is InChI=1S/C8H8F3NO2/c1-3-5(7(13)14)4-6(12-2)8(9,10)11/h3-4H,2H2,1H3,(H,13,14)/b5-3+,6-4-.
What are the key properties of (Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid?
(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid has a molecular weight of 207.15 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid is sourced from PubChem (CID 167006313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).