5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid

C14H14F3NO2 — CID 123215246

IUPAC5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid
SMILESC=CC(=C(C=C)C(F)(F)F)/C(C=CC(=O)O)=N/C(=C)C
InChIInChI=1S/C14H14F3NO2/c1-5-10(11(6-2)14(15,16)17)12(18-9(3)4)7-8-13(19)20/h5-8H,1-3H2,4H3,(H,19,20)/b8-7?,11-10?,18-12+
InChIKeyGGIOHZGSONXYJL-ULLWAVCRSA-N
MW285.27 g/mol
LogP3.83
Rot. Bonds6

About 5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid

5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid (PubChem CID 123215246) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid.

Molecular Properties

Compound Name5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid
PubChem CID123215246
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid
SMILESC=CC(=C(C=C)C(F)(F)F)/C(C=CC(=O)O)=N/C(=C)C
InChIInChI=1S/C14H14F3NO2/c1-5-10(11(6-2)14(15,16)17)12(18-9(3)4)7-8-13(19)20/h5-8H,1-3H2,4H3,(H,19,20)/b8-7?,11-10?,18-12+
InChIKeyGGIOHZGSONXYJL-ULLWAVCRSA-N
XLogP3.83
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.83
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,5Z)-5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid
CID 118067464
(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
(E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
CID 144627721
(E)-3-[[(3E,5E)-3-ethenyl-5-fluorohepta-3,5-dien-2-ylidene]amino]-2-methylpent-2-enoic acid
CID 144627779
1-Benzazocine-2-carboxylic acid
CID 69129110
3-Methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid
CID 142997460
(E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid
CID 144636695
CID 176449337
CID 176449337

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid?
The IUPAC name of 5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid (CID 123215246) is 5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid.
What is the SMILES notation for 5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid?
The canonical SMILES for 5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid is C=CC(=C(C=C)C(F)(F)F)/C(C=CC(=O)O)=N/C(=C)C.
What is the InChIKey of 5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid?
The InChIKey is GGIOHZGSONXYJL-ULLWAVCRSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-5-10(11(6-2)14(15,16)17)12(18-9(3)4)7-8-13(19)20/h5-8H,1-3H2,4H3,(H,19,20)/b8-7?,11-10?,18-12+.
What are the key properties of 5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid?
5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid has a molecular weight of 285.27 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid is sourced from PubChem (CID 123215246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).