(E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide

C9H13F3N2O — CID 171493056

IUPAC(E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide
SMILESCCC(=N\C)/C(C)=C(\C(N)=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-4-6(14-3)5(2)7(8(13)15)9(10,11)12/h4H2,1-3H3,(H2,13,15)/b7-5+,14-6+
InChIKeySHUKFNOPLIDGNF-AVWMDXPNSA-N
MW222.21 g/mol
LogP1.83
Rot. Bonds3

About (E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide

(E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide (PubChem CID 171493056) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is (E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide.

Molecular Properties

Compound Name(E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide
PubChem CID171493056
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name(E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide
SMILESCCC(=N\C)/C(C)=C(\C(N)=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-4-6(14-3)5(2)7(8(13)15)9(10,11)12/h4H2,1-3H3,(H2,13,15)/b7-5+,14-6+
InChIKeySHUKFNOPLIDGNF-AVWMDXPNSA-N
XLogP1.83
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide?
The IUPAC name of (E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide (CID 171493056) is (E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide.
What is the SMILES notation for (E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide?
The canonical SMILES for (E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide is CCC(=N\C)/C(C)=C(\C(N)=O)C(F)(F)F.
What is the InChIKey of (E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide?
The InChIKey is SHUKFNOPLIDGNF-AVWMDXPNSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-4-6(14-3)5(2)7(8(13)15)9(10,11)12/h4H2,1-3H3,(H2,13,15)/b7-5+,14-6+.
What are the key properties of (E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide?
(E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide has a molecular weight of 222.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-methylimino-2-(trifluoromethyl)hex-2-enamide is sourced from PubChem (CID 171493056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).