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

C9H10F3N — CID 164917165

IUPAC1,1,1-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
InChIInChI=1S/C9H10F3N/c1-5-8(9(10,11)12)13-7(4)6(2)3/h5H,1-2,4H2,3H3/b13-8+
InChIKeyWYSKJSVDYSXHFD-MDWZMJQESA-N
MW189.18 g/mol
LogP3.27
Rot. Bonds3

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

1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine (PubChem CID 164917165) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine
PubChem CID164917165
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name1,1,1-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
InChIInChI=1S/C9H10F3N/c1-5-8(9(10,11)12)13-7(4)6(2)3/h5H,1-2,4H2,3H3/b13-8+
InChIKeyWYSKJSVDYSXHFD-MDWZMJQESA-N
XLogP3.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 53.27
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 1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine?
The IUPAC name of 1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine (CID 164917165) is 1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine.
What is the SMILES notation for 1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine?
The canonical SMILES for 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.
What is the InChIKey of 1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine?
The InChIKey is WYSKJSVDYSXHFD-MDWZMJQESA-N. The full InChI is InChI=1S/C9H10F3N/c1-5-8(9(10,11)12)13-7(4)6(2)3/h5H,1-2,4H2,3H3/b13-8+.
What are the key properties of 1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine?
1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine has a molecular weight of 189.18 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(3-methylbuta-1,3-dien-2-yl)but-3-en-2-imine is sourced from PubChem (CID 164917165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).