(E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one

C10H14F3NO — CID 155718417

IUPAC(E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one
SMILESCCCC(=O)/C(C)=C/C(=N\C)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-4-5-8(15)7(2)6-9(14-3)10(11,12)13/h6H,4-5H2,1-3H3/b7-6+,14-9+
InChIKeyLOOVSJUPIVGWJU-LYNMIIHYSA-N
MW221.22 g/mol
LogP2.93
Rot. Bonds4

About (E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one

(E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one (PubChem CID 155718417) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is (E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one.

Molecular Properties

Compound Name(E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one
PubChem CID155718417
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name(E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one
SMILESCCCC(=O)/C(C)=C/C(=N\C)C(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-4-5-8(15)7(2)6-9(14-3)10(11,12)13/h6H,4-5H2,1-3H3/b7-6+,14-9+
InChIKeyLOOVSJUPIVGWJU-LYNMIIHYSA-N
XLogP2.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.93
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

(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)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794467
(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
CID 178058535
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
2,6-Dimethyl-4-methyliminocyclohexa-2,5-dien-1-one;yttrium
CID 58194049
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890
(Z)-3-methyl-5-methyliminohept-2-en-4-one
CID 91610518
(E)-4-methyl-2-methyliminohex-4-en-3-one
CID 123666831
(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
CID 142620524
2,6-Dimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 58194050

Frequently Asked Questions

What is the IUPAC name of (E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one?
The IUPAC name of (E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one (CID 155718417) is (E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one.
What is the SMILES notation for (E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one?
The canonical SMILES for (E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one is CCCC(=O)/C(C)=C/C(=N\C)C(F)(F)F.
What is the InChIKey of (E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one?
The InChIKey is LOOVSJUPIVGWJU-LYNMIIHYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-4-5-8(15)7(2)6-9(14-3)10(11,12)13/h6H,4-5H2,1-3H3/b7-6+,14-9+.
What are the key properties of (E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one?
(E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one has a molecular weight of 221.22 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8,8,8-trifluoro-5-methyl-7-methyliminooct-5-en-4-one is sourced from PubChem (CID 155718417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).