ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine

C8H12F3N — CID 171630696

IUPACethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)C(F)(F)F.CC
InChIInChI=1S/C6H6F3N.C2H6/c1-3-5(4-10-2)6(7,8)9;1-2/h3-4H,1-2H2;1-2H3/b5-4+;
InChIKeyAWLXYSKFHPWNPA-FXRZFVDSSA-N
MW179.18 g/mol
LogP3.35
Rot. Bonds2

About ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine

ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine (PubChem CID 171630696) has the molecular formula C8H12F3N and a molecular weight of 179.18 g/mol. Its IUPAC name is ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine.

Molecular Properties

Compound Nameethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine
PubChem CID171630696
Molecular FormulaC8H12F3N
Molecular Weight179.18 g/mol
Exact Mass179.09
IUPAC Nameethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)C(F)(F)F.CC
InChIInChI=1S/C6H6F3N.C2H6/c1-3-5(4-10-2)6(7,8)9;1-2/h3-4H,1-2H2;1-2H3/b5-4+;
InChIKeyAWLXYSKFHPWNPA-FXRZFVDSSA-N
XLogP3.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 53.35
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 ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine?
The IUPAC name of ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine (CID 171630696) is ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine.
What is the SMILES notation for ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine?
The canonical SMILES for ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine is C=C/C(=C\N=C)C(F)(F)F.CC.
What is the InChIKey of ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine?
The InChIKey is AWLXYSKFHPWNPA-FXRZFVDSSA-N. The full InChI is InChI=1S/C6H6F3N.C2H6/c1-3-5(4-10-2)6(7,8)9;1-2/h3-4H,1-2H2;1-2H3/b5-4+;.
What are the key properties of ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine?
ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine has a molecular weight of 179.18 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]methanimine is sourced from PubChem (CID 171630696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).