N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane

C13H26F3N — CID 143345137

IUPACN-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane
SMILESC=C/C=C\N=C\C.CC.CC.CCC(F)(F)F
InChIInChI=1S/C6H9N.C3H5F3.2C2H6/c1-3-5-6-7-4-2;1-2-3(4,5)6;2*1-2/h3-6H,1H2,2H3;2H2,1H3;2*1-2H3/b6-5-,7-4+;;;
InChIKeyLKGCRDIGCXUEBP-INXCTXDGSA-N
MW253.35 g/mol
LogP5.79
Rot. Bonds2

About N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane

N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane (PubChem CID 143345137) has the molecular formula C13H26F3N and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane
PubChem CID143345137
Molecular FormulaC13H26F3N
Molecular Weight253.35 g/mol
Exact Mass253.20
IUPAC NameN-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane
SMILESC=C/C=C\N=C\C.CC.CC.CCC(F)(F)F
InChIInChI=1S/C6H9N.C3H5F3.2C2H6/c1-3-5-6-7-4-2;1-2-3(4,5)6;2*1-2/h3-6H,1H2,2H3;2H2,1H3;2*1-2H3/b6-5-,7-4+;;;
InChIKeyLKGCRDIGCXUEBP-INXCTXDGSA-N
XLogP5.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.35
LogP ≤ 55.79
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 N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane (CID 143345137) is N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane is C=C/C=C\N=C\C.CC.CC.CCC(F)(F)F.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane?
The InChIKey is LKGCRDIGCXUEBP-INXCTXDGSA-N. The full InChI is InChI=1S/C6H9N.C3H5F3.2C2H6/c1-3-5-6-7-4-2;1-2-3(4,5)6;2*1-2/h3-6H,1H2,2H3;2H2,1H3;2*1-2H3/b6-5-,7-4+;;;.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane?
N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane has a molecular weight of 253.35 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;1,1,1-trifluoropropane is sourced from PubChem (CID 143345137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).