(2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine

C8H10F3N — CID 122494579

IUPAC(2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C(C)C)C(F)(F)F
InChIInChI=1S/C8H10F3N/c1-6(2)5-7(3-4-12)8(9,10)11/h3-5,12H,1-2H3/b7-3+,12-4+
InChIKeyKYXAXCGTGIGLAK-ZUAGWBGVSA-N
MW177.17 g/mol
LogP3.09
Rot. Bonds2

About (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine

(2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine (PubChem CID 122494579) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine
PubChem CID122494579
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name(2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C(C)C)C(F)(F)F
InChIInChI=1S/C8H10F3N/c1-6(2)5-7(3-4-12)8(9,10)11/h3-5,12H,1-2H3/b7-3+,12-4+
InChIKeyKYXAXCGTGIGLAK-ZUAGWBGVSA-N
XLogP3.09
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine?
The IUPAC name of (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine (CID 122494579) is (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine.
What is the SMILES notation for (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine?
The canonical SMILES for (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine is [H]/N=C/C=C(\C=C(C)C)C(F)(F)F.
What is the InChIKey of (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine?
The InChIKey is KYXAXCGTGIGLAK-ZUAGWBGVSA-N. The full InChI is InChI=1S/C8H10F3N/c1-6(2)5-7(3-4-12)8(9,10)11/h3-5,12H,1-2H3/b7-3+,12-4+.
What are the key properties of (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine?
(2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine has a molecular weight of 177.17 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methyl-3-(trifluoromethyl)hexa-2,4-dien-1-imine is sourced from PubChem (CID 122494579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).