ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine

C8H14FN — CID 177346169

IUPACethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine
SMILESC=C/C(C)=C(/F)N=C.CC
InChIInChI=1S/C6H8FN.C2H6/c1-4-5(2)6(7)8-3;1-2/h4H,1,3H2,2H3;1-2H3/b6-5-;
InChIKeyRCWORRLRIJHMLL-YSMBQZINSA-N
MW143.20 g/mol
LogP3.10
Rot. Bonds2

About ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine

ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine (PubChem CID 177346169) has the molecular formula C8H14FN and a molecular weight of 143.20 g/mol. Its IUPAC name is ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine.

Molecular Properties

Compound Nameethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine
PubChem CID177346169
Molecular FormulaC8H14FN
Molecular Weight143.20 g/mol
Exact Mass143.11
IUPAC Nameethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine
SMILESC=C/C(C)=C(/F)N=C.CC
InChIInChI=1S/C6H8FN.C2H6/c1-4-5(2)6(7)8-3;1-2/h4H,1,3H2,2H3;1-2H3/b6-5-;
InChIKeyRCWORRLRIJHMLL-YSMBQZINSA-N
XLogP3.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.20
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine?
The IUPAC name of ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine (CID 177346169) is ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine.
What is the SMILES notation for ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine?
The canonical SMILES for ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine is C=C/C(C)=C(/F)N=C.CC.
What is the InChIKey of ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine?
The InChIKey is RCWORRLRIJHMLL-YSMBQZINSA-N. The full InChI is InChI=1S/C6H8FN.C2H6/c1-4-5(2)6(7)8-3;1-2/h4H,1,3H2,2H3;1-2H3/b6-5-;.
What are the key properties of ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine?
ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine has a molecular weight of 143.20 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E)-1-fluoro-2-methylbuta-1,3-dienyl]methanimine is sourced from PubChem (CID 177346169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).