(E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid

C10H12F3NO2 — CID 142397569

IUPAC(E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid
SMILESC/C=N/C(=C(\C=C\CC)C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2/c1-3-5-6-7(9(15)16)8(14-4-2)10(11,12)13/h4-6H,3H2,1-2H3,(H,15,16)/b6-5+,8-7+,14-4+
InChIKeyGRPUELQFFROXPA-XFPWNWJVSA-N
MW235.20 g/mol
LogP2.94
Rot. Bonds4

About (E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid

(E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid (PubChem CID 142397569) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is (E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid.

Molecular Properties

Compound Name(E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid
PubChem CID142397569
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name(E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid
SMILESC/C=N/C(=C(\C=C\CC)C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2/c1-3-5-6-7(9(15)16)8(14-4-2)10(11,12)13/h4-6H,3H2,1-2H3,(H,15,16)/b6-5+,8-7+,14-4+
InChIKeyGRPUELQFFROXPA-XFPWNWJVSA-N
XLogP2.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 52.94
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
2-(Difluoromethyl)-6-iodo-6-methylazepine-3-carboxylic acid
CID 137414312
7-(difluoromethyl)-3-methyl-3H-azepine-6-carboxylic acid
CID 137414314
(2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid
CID 142397654
(E)-4,4-difluoro-3-[[(3Z,5Z)-hepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
CID 156160185
(E)-2-ethenyl-5,5,5-trifluoro-4-methyliminopent-2-enoic acid
CID 162685803
(Z,2E)-2-ethylidene-5,5,5-trifluoro-4-(methylideneamino)pent-3-enoic acid
CID 167006313
7-ethenyl-5-(trifluoromethyl)-3H-azepine-4-carboxylic acid
CID 167112688
(E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid
CID 168929983
(E,2E)-4-fluoro-2-[1-(methylideneamino)ethylidene]pent-3-enoic acid
CID 169866787
(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

Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid?
The IUPAC name of (E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid (CID 142397569) is (E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid.
What is the SMILES notation for (E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid?
The canonical SMILES for (E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid is C/C=N/C(=C(\C=C\CC)C(=O)O)C(F)(F)F.
What is the InChIKey of (E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid?
The InChIKey is GRPUELQFFROXPA-XFPWNWJVSA-N. The full InChI is InChI=1S/C10H12F3NO2/c1-3-5-6-7(9(15)16)8(14-4-2)10(11,12)13/h4-6H,3H2,1-2H3,(H,15,16)/b6-5+,8-7+,14-4+.
What are the key properties of (E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid?
(E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid has a molecular weight of 235.20 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-[1-(ethylideneamino)-2,2,2-trifluoroethylidene]hex-3-enoic acid is sourced from PubChem (CID 142397569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).