(3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine

C8H10F3N — CID 123905830

IUPAC(3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine
SMILESC=C/C(=C\C(C)=N\C)C(F)(F)F
InChIInChI=1S/C8H10F3N/c1-4-7(8(9,10)11)5-6(2)12-3/h4-5H,1H2,2-3H3/b7-5+,12-6+
InChIKeyKZKQKUAHPAEERN-YTEPGLGFSA-N
MW177.17 g/mol
LogP2.75
Rot. Bonds2

About (3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine

(3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine (PubChem CID 123905830) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is (3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine
PubChem CID123905830
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name(3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine
SMILESC=C/C(=C\C(C)=N\C)C(F)(F)F
InChIInChI=1S/C8H10F3N/c1-4-7(8(9,10)11)5-6(2)12-3/h4-5H,1H2,2-3H3/b7-5+,12-6+
InChIKeyKZKQKUAHPAEERN-YTEPGLGFSA-N
XLogP2.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 52.75
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 (3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine?
The IUPAC name of (3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine (CID 123905830) is (3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine.
What is the SMILES notation for (3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine?
The canonical SMILES for (3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine is C=C/C(=C\C(C)=N\C)C(F)(F)F.
What is the InChIKey of (3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine?
The InChIKey is KZKQKUAHPAEERN-YTEPGLGFSA-N. The full InChI is InChI=1S/C8H10F3N/c1-4-7(8(9,10)11)5-6(2)12-3/h4-5H,1H2,2-3H3/b7-5+,12-6+.
What are the key properties of (3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine?
(3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine has a molecular weight of 177.17 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine is sourced from PubChem (CID 123905830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).