N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine

C12H14F3N — CID 91593348

IUPACN-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine
SMILESC=CC(=CC(=C)C(C)=C/N=C/C)C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-5-11(12(13,14)15)7-9(3)10(4)8-16-6-2/h5-8H,1,3H2,2,4H3/b10-8?,11-7?,16-6+
InChIKeyNMOMPVALNGEKKL-XLYOFIAJSA-N
MW229.24 g/mol
LogP4.21
Rot. Bonds4

About N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine

N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine (PubChem CID 91593348) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine.

Molecular Properties

Compound NameN-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine
PubChem CID91593348
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC NameN-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine
SMILESC=CC(=CC(=C)C(C)=C/N=C/C)C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-5-11(12(13,14)15)7-9(3)10(4)8-16-6-2/h5-8H,1,3H2,2,4H3/b10-8?,11-7?,16-6+
InChIKeyNMOMPVALNGEKKL-XLYOFIAJSA-N
XLogP4.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 54.21
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine?
The IUPAC name of N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine (CID 91593348) is N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine.
What is the SMILES notation for N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine?
The canonical SMILES for N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine is C=CC(=CC(=C)C(C)=C/N=C/C)C(F)(F)F.
What is the InChIKey of N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine?
The InChIKey is NMOMPVALNGEKKL-XLYOFIAJSA-N. The full InChI is InChI=1S/C12H14F3N/c1-5-11(12(13,14)15)7-9(3)10(4)8-16-6-2/h5-8H,1,3H2,2,4H3/b10-8?,11-7?,16-6+.
What are the key properties of N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine?
N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine has a molecular weight of 229.24 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine is sourced from PubChem (CID 91593348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).