(E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid

C8H9F2NO2 — CID 168929983

IUPAC(E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid
SMILESCC(F)/C=C/C(=C\C=N/F)C(=O)O
InChIInChI=1S/C8H9F2NO2/c1-6(9)2-3-7(8(12)13)4-5-11-10/h2-6H,1H3,(H,12,13)/b3-2+,7-4+,11-5-
InChIKeyXIGFQWSSSKVYNA-ZMUKNJPJSA-N
MW189.16 g/mol
LogP1.87
Rot. Bonds4

About (E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid

(E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid (PubChem CID 168929983) has the molecular formula C8H9F2NO2 and a molecular weight of 189.16 g/mol. Its IUPAC name is (E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid.

Molecular Properties

Compound Name(E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid
PubChem CID168929983
Molecular FormulaC8H9F2NO2
Molecular Weight189.16 g/mol
Exact Mass189.06
IUPAC Name(E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid
SMILESCC(F)/C=C/C(=C\C=N/F)C(=O)O
InChIInChI=1S/C8H9F2NO2/c1-6(9)2-3-7(8(12)13)4-5-11-10/h2-6H,1H3,(H,12,13)/b3-2+,7-4+,11-5-
InChIKeyXIGFQWSSSKVYNA-ZMUKNJPJSA-N
XLogP1.87
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 51.87
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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Related Compounds

[(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium chloride
CID 87563296
(E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid
CID 142397569
(2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid
CID 142397654
(E)-2-ethenyl-5,5,5-trifluoro-4-methyliminopent-2-enoic acid
CID 162685803
(4-Carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride
CID 173108420
[(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium
CID 87563297
(Z,2E)-2-(2-fluoro-2-iminoethylidene)pent-3-enoic acid
CID 142463630
(4-Carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium
CID 173108421
(Z)-2-methylidene-5-methyliminopent-3-enoic acid
CID 88264885
(E)-2-ethenyl-4-methyliminobut-2-enoic acid
CID 88899353
8-Methylimino-5-prop-1-enylocta-2,4,6-trienoic acid
CID 90916109
(Z,2E)-2-(1-iminopropan-2-ylidene)pent-3-enoic acid
CID 118687435

Frequently Asked Questions

What is the IUPAC name of (E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid?
The IUPAC name of (E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid (CID 168929983) is (E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid.
What is the SMILES notation for (E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid?
The canonical SMILES for (E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid is CC(F)/C=C/C(=C\C=N/F)C(=O)O.
What is the InChIKey of (E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid?
The InChIKey is XIGFQWSSSKVYNA-ZMUKNJPJSA-N. The full InChI is InChI=1S/C8H9F2NO2/c1-6(9)2-3-7(8(12)13)4-5-11-10/h2-6H,1H3,(H,12,13)/b3-2+,7-4+,11-5-.
What are the key properties of (E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid?
(E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid has a molecular weight of 189.16 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid is sourced from PubChem (CID 168929983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).