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

C9H12F3N — CID 118058943

IUPAC3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine
SMILESC=C(/C=N/C(=C)C(F)(F)F)C(C)C
InChIInChI=1S/C9H12F3N/c1-6(2)7(3)5-13-8(4)9(10,11)12/h5-6H,3-4H2,1-2H3/b13-5+
InChIKeyBAXBDWOXWPVAJP-WLRTZDKTSA-N
MW191.20 g/mol
LogP3.35
Rot. Bonds3

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

3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine (PubChem CID 118058943) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine.

Molecular Properties

Compound Name3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine
PubChem CID118058943
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine
SMILESC=C(/C=N/C(=C)C(F)(F)F)C(C)C
InChIInChI=1S/C9H12F3N/c1-6(2)7(3)5-13-8(4)9(10,11)12/h5-6H,3-4H2,1-2H3/b13-5+
InChIKeyBAXBDWOXWPVAJP-WLRTZDKTSA-N
XLogP3.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.35
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 3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine?
The IUPAC name of 3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine (CID 118058943) is 3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine.
What is the SMILES notation for 3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine?
The canonical SMILES for 3-methyl-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)C(C)C.
What is the InChIKey of 3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine?
The InChIKey is BAXBDWOXWPVAJP-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H12F3N/c1-6(2)7(3)5-13-8(4)9(10,11)12/h5-6H,3-4H2,1-2H3/b13-5+.
What are the key properties of 3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine?
3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine has a molecular weight of 191.20 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylidene-N-(3,3,3-trifluoroprop-1-en-2-yl)butan-1-imine is sourced from PubChem (CID 118058943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).