(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one

C9H12F3NO — CID 143691532

IUPAC(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one
SMILESCC/C=C(\C=N\CC(F)(F)F)C(C)=O
InChIInChI=1S/C9H12F3NO/c1-3-4-8(7(2)14)5-13-6-9(10,11)12/h4-5H,3,6H2,1-2H3/b8-4+,13-5+
InChIKeyQJURJUGFTQGANQ-OLOPGVEZSA-N
MW207.19 g/mol
LogP2.54
Rot. Bonds4

About (E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one

(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one (PubChem CID 143691532) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is (E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one
PubChem CID143691532
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one
SMILESCC/C=C(\C=N\CC(F)(F)F)C(C)=O
InChIInChI=1S/C9H12F3NO/c1-3-4-8(7(2)14)5-13-6-9(10,11)12/h4-5H,3,6H2,1-2H3/b8-4+,13-5+
InChIKeyQJURJUGFTQGANQ-OLOPGVEZSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.54
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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Related Compounds

1-[3-(1,1-difluoroethyl)-2H-pyrrol-4-yl]ethanone
CID 123169503
1-[(2E,6E)-2-(difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone
CID 145096632
(E)-1,1,1-trifluoro-3-methanimidoylpent-3-en-2-one
CID 148164676
butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794466
(E)-3-methyl-5-(3,3,3-trifluoroprop-1-en-2-ylimino)pent-3-en-2-one
CID 143151085
5-(trifluoromethyl)-2H-pyridin-3-one
CID 153925514
1-[2-(Difluoromethyl)-5-methyl-4,5-dihydroazocin-7-yl]ethanone
CID 162575828
(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794467
1-(2-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 90048799
1-(2,3-Dihydropyridin-5-yl)ethanone
CID 90766949
3-(Methyliminomethyl)hex-3-en-2-one
CID 91071380
(Z)-3-methyl-1-methyliminopent-3-en-2-one
CID 91074948

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one?
The IUPAC name of (E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one (CID 143691532) is (E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one.
What is the SMILES notation for (E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one?
The canonical SMILES for (E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one is CC/C=C(\C=N\CC(F)(F)F)C(C)=O.
What is the InChIKey of (E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one?
The InChIKey is QJURJUGFTQGANQ-OLOPGVEZSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-3-4-8(7(2)14)5-13-6-9(10,11)12/h4-5H,3,6H2,1-2H3/b8-4+,13-5+.
What are the key properties of (E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one?
(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one has a molecular weight of 207.19 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one is sourced from PubChem (CID 143691532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).