ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine

C11H16F3N — CID 164917164

IUPACethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine
SMILESC=C/C(=N\C(=C)C(=C)C)C(F)(F)F.CC
InChIInChI=1S/C9H10F3N.C2H6/c1-5-8(9(10,11)12)13-7(4)6(2)3;1-2/h5H,1-2,4H2,3H3;1-2H3/b13-8+;
InChIKeyOJFLGQUWOFRKHO-FNXZNAJJSA-N
MW219.25 g/mol
LogP4.29
Rot. Bonds3

About ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine

ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine (PubChem CID 164917164) has the molecular formula C11H16F3N and a molecular weight of 219.25 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine
PubChem CID164917164
Molecular FormulaC11H16F3N
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC Nameethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine
SMILESC=C/C(=N\C(=C)C(=C)C)C(F)(F)F.CC
InChIInChI=1S/C9H10F3N.C2H6/c1-5-8(9(10,11)12)13-7(4)6(2)3;1-2/h5H,1-2,4H2,3H3;1-2H3/b13-8+;
InChIKeyOJFLGQUWOFRKHO-FNXZNAJJSA-N
XLogP4.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 54.29
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 ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine?
The IUPAC name of ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine (CID 164917164) is ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine.
What is the SMILES notation for ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine?
The canonical SMILES for ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine is C=C/C(=N\C(=C)C(=C)C)C(F)(F)F.CC.
What is the InChIKey of ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine?
The InChIKey is OJFLGQUWOFRKHO-FNXZNAJJSA-N. The full InChI is InChI=1S/C9H10F3N.C2H6/c1-5-8(9(10,11)12)13-7(4)6(2)3;1-2/h5H,1-2,4H2,3H3;1-2H3/b13-8+;.
What are the key properties of ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine?
ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine has a molecular weight of 219.25 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine is sourced from PubChem (CID 164917164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).