2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine

C8H10F3N — CID 87065362

IUPAC2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine
SMILESC=C(/C=N/C(=C)C(F)(F)F)CC
InChIInChI=1S/C8H10F3N/c1-4-6(2)5-12-7(3)8(9,10)11/h5H,2-4H2,1H3/b12-5+
InChIKeyJJBNCMVBOGDXMQ-LFYBBSHMSA-N
MW177.17 g/mol
LogP3.10
Rot. Bonds3

About 2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine

2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine (PubChem CID 87065362) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is 2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine.

Molecular Properties

Compound Name2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine
PubChem CID87065362
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine
SMILESC=C(/C=N/C(=C)C(F)(F)F)CC
InChIInChI=1S/C8H10F3N/c1-4-6(2)5-12-7(3)8(9,10)11/h5H,2-4H2,1H3/b12-5+
InChIKeyJJBNCMVBOGDXMQ-LFYBBSHMSA-N
XLogP3.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine?
The IUPAC name of 2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine (CID 87065362) is 2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine.
What is the SMILES notation for 2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine?
The canonical SMILES for 2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine is C=C(/C=N/C(=C)C(F)(F)F)CC.
What is the InChIKey of 2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine?
The InChIKey is JJBNCMVBOGDXMQ-LFYBBSHMSA-N. The full InChI is InChI=1S/C8H10F3N/c1-4-6(2)5-12-7(3)8(9,10)11/h5H,2-4H2,1H3/b12-5+.
What are the key properties of 2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine?
2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine has a molecular weight of 177.17 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine is sourced from PubChem (CID 87065362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).