(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one

C8H10F3NO — CID 171794467

IUPAC(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
SMILESC/N=C(\C=C(/C)C(C)=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO/c1-5(6(2)13)4-7(12-3)8(9,10)11/h4H,1-3H3/b5-4+,12-7+
InChIKeyISAVUTRARBEESW-RKEQOFPCSA-N
MW193.17 g/mol
LogP2.15
Rot. Bonds2

About (E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one

(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one (PubChem CID 171794467) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is (E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one.

Molecular Properties

Compound Name(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
PubChem CID171794467
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
SMILESC/N=C(\C=C(/C)C(C)=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO/c1-5(6(2)13)4-7(12-3)8(9,10)11/h4H,1-3H3/b5-4+,12-7+
InChIKeyISAVUTRARBEESW-RKEQOFPCSA-N
XLogP2.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 52.15
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'}

Analyze (E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-ethyl-5-methylimino-4-(trifluoromethyl)hex-3-en-2-one
CID 123477052
(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one
CID 155280906
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
(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one
CID 143691532
(E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one
CID 155718417
(E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal
CID 155718501
1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone
CID 157200438
(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
CID 178058535
3-Methyl-5-methyliminohex-3-en-2-one
CID 59498255
ethane;(Z)-3-methyl-5-methyliminohept-3-en-2-one
CID 168961628
CID 173856906
CID 173856906

Frequently Asked Questions

What is the IUPAC name of (E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one?
The IUPAC name of (E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one (CID 171794467) is (E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one.
What is the SMILES notation for (E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one?
The canonical SMILES for (E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one is C/N=C(\C=C(/C)C(C)=O)C(F)(F)F.
What is the InChIKey of (E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one?
The InChIKey is ISAVUTRARBEESW-RKEQOFPCSA-N. The full InChI is InChI=1S/C8H10F3NO/c1-5(6(2)13)4-7(12-3)8(9,10)11/h4H,1-3H3/b5-4+,12-7+.
What are the key properties of (E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one?
(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one has a molecular weight of 193.17 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one is sourced from PubChem (CID 171794467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).