(E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one

C9H10F3NO — CID 143151085

IUPAC(E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one
SMILESC=C(/N=C/C=C(\C)C(C)=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-6(7(2)14)4-5-13-8(3)9(10,11)12/h4-5H,3H2,1-2H3/b6-4+,13-5+
InChIKeyDIQJMOHMTSVHQM-XHTJEAMOSA-N
MW205.18 g/mol
LogP2.67
Rot. Bonds3

About (E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one

(E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one (PubChem CID 143151085) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is (E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one
PubChem CID143151085
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name(E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one
SMILESC=C(/N=C/C=C(\C)C(C)=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-6(7(2)14)4-5-13-8(3)9(10,11)12/h4-5H,3H2,1-2H3/b6-4+,13-5+
InChIKeyDIQJMOHMTSVHQM-XHTJEAMOSA-N
XLogP2.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
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-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one?
The IUPAC name of (E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one (CID 143151085) is (E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one?
The canonical SMILES for (E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one is C=C(/N=C/C=C(\C)C(C)=O)C(F)(F)F.
What is the InChIKey of (E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one?
The InChIKey is DIQJMOHMTSVHQM-XHTJEAMOSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-6(7(2)14)4-5-13-8(3)9(10,11)12/h4-5H,3H2,1-2H3/b6-4+,13-5+.
What are the key properties of (E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one?
(E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one has a molecular weight of 205.18 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one is sourced from PubChem (CID 143151085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).