N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine

C12H14F3N — CID 90705158

IUPACN,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine
SMILESC=CC(=CC(=C)C(C)=C/C=N/C)C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-5-11(12(13,14)15)8-10(3)9(2)6-7-16-4/h5-8H,1,3H2,2,4H3/b9-6?,11-8?,16-7+
InChIKeyWIHZVPDXSMDHLX-BFLOHFPASA-N
MW229.24 g/mol
LogP3.86
Rot. Bonds4

About N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine

N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine (PubChem CID 90705158) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine.

Molecular Properties

Compound NameN,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine
PubChem CID90705158
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC NameN,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine
SMILESC=CC(=CC(=C)C(C)=C/C=N/C)C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-5-11(12(13,14)15)8-10(3)9(2)6-7-16-4/h5-8H,1,3H2,2,4H3/b9-6?,11-8?,16-7+
InChIKeyWIHZVPDXSMDHLX-BFLOHFPASA-N
XLogP3.86
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 ≤ 53.86
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,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine?
The IUPAC name of N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine (CID 90705158) is N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine.
What is the SMILES notation for N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine?
The canonical SMILES for N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine is C=CC(=CC(=C)C(C)=C/C=N/C)C(F)(F)F.
What is the InChIKey of N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine?
The InChIKey is WIHZVPDXSMDHLX-BFLOHFPASA-N. The full InChI is InChI=1S/C12H14F3N/c1-5-11(12(13,14)15)8-10(3)9(2)6-7-16-4/h5-8H,1,3H2,2,4H3/b9-6?,11-8?,16-7+.
What are the key properties of N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine?
N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine has a molecular weight of 229.24 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine is sourced from PubChem (CID 90705158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).