(2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine

C17H16F2N2 — CID 142836054

IUPAC(2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine
SMILES[H]/N=C/c1cc(C(/C=C/C(C=C)=C/C=C(\C)F)=N/[H])ccc1F
InChIInChI=1S/C17H16F2N2/c1-3-13(5-4-12(2)18)6-9-17(21)14-7-8-16(19)15(10-14)11-20/h3-11,20-21H,1H2,2H3/b9-6+,12-4+,13-5+,20-11+,21-17+
InChIKeyPYNYNPATNDOAEC-HDSDHHABSA-N
MW286.33 g/mol
LogP4.73
Rot. Bonds6

About (2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine

(2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine (PubChem CID 142836054) has the molecular formula C17H16F2N2 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine.

Molecular Properties

Compound Name(2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine
PubChem CID142836054
Molecular FormulaC17H16F2N2
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine
SMILES[H]/N=C/c1cc(C(/C=C/C(C=C)=C/C=C(\C)F)=N/[H])ccc1F
InChIInChI=1S/C17H16F2N2/c1-3-13(5-4-12(2)18)6-9-17(21)14-7-8-16(19)15(10-14)11-20/h3-11,20-21H,1H2,2H3/b9-6+,12-4+,13-5+,20-11+,21-17+
InChIKeyPYNYNPATNDOAEC-HDSDHHABSA-N
XLogP4.73
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-5-[(2E)-penta-2,4-dien-2-yl]phenyl]methanimine
CID 143605235
[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine
CID 145262211
(Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine
CID 166908314
3-(4-fluorophenyl)-3-iminoprop-1-en-1-amine
CID 173382294
1-(3-chloro-4-fluorophenyl)ethanimine
CID 126491422
1-[(2R)-2-(dichloromethyl)-3-(3-ethenyl-4-fluorophenyl)cyclopropyl]ethanimine
CID 163743375
1-(5-prop-2-enimidoylthiophen-2-yl)ethanone
CID 143286724
1-(2-fluoro-4-prop-1-en-2-ylphenyl)ethanimine
CID 126701033
2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline
CID 142836389
(2Z)-1-(2,4-difluorophenyl)penta-2,4-dien-1-imine
CID 59027692
2-methanimidoyl-4-(2-methylidenebut-3-enyl)phenol;prop-1-ene
CID 142190081
methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate
CID 162528224

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine?
The IUPAC name of (2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine (CID 142836054) is (2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine.
What is the SMILES notation for (2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine?
The canonical SMILES for (2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine is [H]/N=C/c1cc(C(/C=C/C(C=C)=C/C=C(\C)F)=N/[H])ccc1F.
What is the InChIKey of (2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine?
The InChIKey is PYNYNPATNDOAEC-HDSDHHABSA-N. The full InChI is InChI=1S/C17H16F2N2/c1-3-13(5-4-12(2)18)6-9-17(21)14-7-8-16(19)15(10-14)11-20/h3-11,20-21H,1H2,2H3/b9-6+,12-4+,13-5+,20-11+,21-17+.
What are the key properties of (2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine?
(2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine has a molecular weight of 286.33 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-4-ethenyl-7-fluoro-1-(4-fluoro-3-methanimidoylphenyl)octa-2,4,6-trien-1-imine is sourced from PubChem (CID 142836054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).