(4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine

C12H18F3N — CID 123788699

IUPAC(4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine
SMILESC=CC(/C=C(\C)C(C)(C)C)=N\CC(F)(F)F
InChIInChI=1S/C12H18F3N/c1-6-10(16-8-12(13,14)15)7-9(2)11(3,4)5/h6-7H,1,8H2,2-5H3/b9-7+,16-10+
InChIKeyNBDAJQWRHWAZCE-QCPPYIPPSA-N
MW233.28 g/mol
LogP4.17
Rot. Bonds3

About (4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine

(4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine (PubChem CID 123788699) has the molecular formula C12H18F3N and a molecular weight of 233.28 g/mol. Its IUPAC name is (4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine.

Molecular Properties

Compound Name(4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine
PubChem CID123788699
Molecular FormulaC12H18F3N
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name(4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine
SMILESC=CC(/C=C(\C)C(C)(C)C)=N\CC(F)(F)F
InChIInChI=1S/C12H18F3N/c1-6-10(16-8-12(13,14)15)7-9(2)11(3,4)5/h6-7H,1,8H2,2-5H3/b9-7+,16-10+
InChIKeyNBDAJQWRHWAZCE-QCPPYIPPSA-N
XLogP4.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine?
The IUPAC name of (4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine (CID 123788699) is (4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine.
What is the SMILES notation for (4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine?
The canonical SMILES for (4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine is C=CC(/C=C(\C)C(C)(C)C)=N\CC(F)(F)F.
What is the InChIKey of (4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine?
The InChIKey is NBDAJQWRHWAZCE-QCPPYIPPSA-N. The full InChI is InChI=1S/C12H18F3N/c1-6-10(16-8-12(13,14)15)7-9(2)11(3,4)5/h6-7H,1,8H2,2-5H3/b9-7+,16-10+.
What are the key properties of (4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine?
(4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine has a molecular weight of 233.28 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5,6,6-trimethyl-N-(2,2,2-trifluoroethyl)hepta-1,4-dien-3-imine is sourced from PubChem (CID 123788699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).