3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine

C13H16F3N — CID 155349381

IUPAC3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine
SMILESC/N=C(/C/C1=C/CC=CC/C=C\C1)C(F)(F)F
InChIInChI=1S/C13H16F3N/c1-17-12(13(14,15)16)10-11-8-6-4-2-3-5-7-9-11/h2,4-5,7-8H,3,6,9-10H2,1H3/b4-2?,7-5-,11-8+,17-12-
InChIKeyXSFYXYNMHLOMFL-BBHCEUEZSA-N
MW243.27 g/mol
LogP4.23
Rot. Bonds2

About 3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine

3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine (PubChem CID 155349381) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine.

Molecular Properties

Compound Name3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine
PubChem CID155349381
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine
SMILESC/N=C(/C/C1=C/CC=CC/C=C\C1)C(F)(F)F
InChIInChI=1S/C13H16F3N/c1-17-12(13(14,15)16)10-11-8-6-4-2-3-5-7-9-11/h2,4-5,7-8H,3,6,9-10H2,1H3/b4-2?,7-5-,11-8+,17-12-
InChIKeyXSFYXYNMHLOMFL-BBHCEUEZSA-N
XLogP4.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine?
The IUPAC name of 3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine (CID 155349381) is 3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine.
What is the SMILES notation for 3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine?
The canonical SMILES for 3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine is C/N=C(/C/C1=C/CC=CC/C=C\C1)C(F)(F)F.
What is the InChIKey of 3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine?
The InChIKey is XSFYXYNMHLOMFL-BBHCEUEZSA-N. The full InChI is InChI=1S/C13H16F3N/c1-17-12(13(14,15)16)10-11-8-6-4-2-3-5-7-9-11/h2,4-5,7-8H,3,6,9-10H2,1H3/b4-2?,7-5-,11-8+,17-12-.
What are the key properties of 3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine?
3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine has a molecular weight of 243.27 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,7Z)-cyclonona-1,4,7-trien-1-yl]-1,1,1-trifluoro-N-methylpropan-2-imine is sourced from PubChem (CID 155349381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).