(2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid

C10H13F2NO2 — CID 142397654

IUPAC(2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid
SMILESCC/C=C(/C=C(\C=N\C)C(=O)O)C(F)F
InChIInChI=1S/C10H13F2NO2/c1-3-4-7(9(11)12)5-8(6-13-2)10(14)15/h4-6,9H,3H2,1-2H3,(H,14,15)/b7-4-,8-5+,13-6+
InChIKeyLFNSYWDBELGQPB-NMPBURMZSA-N
MW217.22 g/mol
LogP2.30
Rot. Bonds5

About (2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid

(2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid (PubChem CID 142397654) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid
PubChem CID142397654
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC Name(2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid
SMILESCC/C=C(/C=C(\C=N\C)C(=O)O)C(F)F
InChIInChI=1S/C10H13F2NO2/c1-3-4-7(9(11)12)5-8(6-13-2)10(14)15/h4-6,9H,3H2,1-2H3,(H,14,15)/b7-4-,8-5+,13-6+
InChIKeyLFNSYWDBELGQPB-NMPBURMZSA-N
XLogP2.30
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.30
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
3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid
CID 155280877
(2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid
CID 155752770
(E)-2-ethenyl-5,5,5-trifluoro-4-methyliminopent-2-enoic acid
CID 162685803
(E,2E)-5-fluoro-2-[(2Z)-2-fluoroiminoethylidene]hex-3-enoic acid
CID 168929983
(4-Carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium chloride
CID 173108420
(2E,4E)-6,6,6-trifluoro-5-methanimidoyl-2-methylhexa-2,4-dienoic acid
CID 174299524
[(2E,4E)-4-carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene]-dimethylazanium
CID 87563297
(4-Carboxy-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienylidene)-dimethylazanium
CID 173108421
8-Methylimino-5-prop-1-enylocta-2,4,6-trienoic acid
CID 90916109
(2E,4Z)-2-(methyliminomethyl)hexa-2,4-dienoic acid
CID 118242599

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid (CID 142397654) is (2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid is CC/C=C(/C=C(\C=N\C)C(=O)O)C(F)F.
What is the InChIKey of (2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid?
The InChIKey is LFNSYWDBELGQPB-NMPBURMZSA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-3-4-7(9(11)12)5-8(6-13-2)10(14)15/h4-6,9H,3H2,1-2H3,(H,14,15)/b7-4-,8-5+,13-6+.
What are the key properties of (2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid?
(2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid has a molecular weight of 217.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-(difluoromethyl)-2-(methyliminomethyl)hepta-2,4-dienoic acid is sourced from PubChem (CID 142397654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).