N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine

C13H16FN — CID 170568622

IUPACN-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine
SMILESC=C/C(=C/N=C)C(=C)/C(C)=C/C=C(\C)F
InChIInChI=1S/C13H16FN/c1-6-13(9-15-5)12(4)10(2)7-8-11(3)14/h6-9H,1,4-5H2,2-3H3/b10-7+,11-8+,13-9-
InChIKeyXQISVSNGSQXNEY-GUYZQJHSSA-N
MW205.28 g/mol
LogP4.13
Rot. Bonds5

About N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine

N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine (PubChem CID 170568622) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine
PubChem CID170568622
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC NameN-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine
SMILESC=C/C(=C/N=C)C(=C)/C(C)=C/C=C(\C)F
InChIInChI=1S/C13H16FN/c1-6-13(9-15-5)12(4)10(2)7-8-11(3)14/h6-9H,1,4-5H2,2-3H3/b10-7+,11-8+,13-9-
InChIKeyXQISVSNGSQXNEY-GUYZQJHSSA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine with MolForge

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Related Compounds

(3E,5E)-3,6-difluorohepta-1,3,5-triene
CID 126636482
N-[(1Z,3E)-2-ethenyl-3-(methylideneamino)penta-1,3-dienyl]methanimine
CID 130351407
(1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one
CID 118428989
(E)-2-fluorobut-2-ene;2-methylbuta-1,3-diene
CID 142535063
CID 166111126
CID 166111126
N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]methanimine
CID 178001749
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
CID 144874397
(4E,6E)-5,7-difluoro-3-methylideneocta-1,4,6-triene
CID 138723097
3-methyl-4-(methylideneamino)but-3-en-2-one
CID 123257729
(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one
CID 89271005
(3E,6Z)-6-ethenyl-3-methyl-5-methylidenenona-1,3,6,8-tetraen-2-amine
CID 142924212
(3E,5Z,7Z)-5,8-diamino-3-[(methylideneamino)methylidene]octa-1,5,7-trien-4-one
CID 169189998

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine?
The IUPAC name of N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine (CID 170568622) is N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine.
What is the SMILES notation for N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine?
The canonical SMILES for N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine is C=C/C(=C/N=C)C(=C)/C(C)=C/C=C(\C)F.
What is the InChIKey of N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine?
The InChIKey is XQISVSNGSQXNEY-GUYZQJHSSA-N. The full InChI is InChI=1S/C13H16FN/c1-6-13(9-15-5)12(4)10(2)7-8-11(3)14/h6-9H,1,4-5H2,2-3H3/b10-7+,11-8+,13-9-.
What are the key properties of N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine?
N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine has a molecular weight of 205.28 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine is sourced from PubChem (CID 170568622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).