lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one

C13H17F3LiNO2-2 — CID 176690576

IUPAClithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one
SMILES[CH3-].[H]/[C-]=C(CCN1CC(OC)C1)/C(=C\[C-]=O)C(F)(F)F.[Li+]
InChIInChI=1S/C12H14F3NO2.CH3.Li/c1-9(11(4-6-17)12(13,14)15)3-5-16-7-10(8-16)18-2;;/h1,4,10H,3,5,7-8H2,2H3;1H3;/q-2;-1;+1/b11-4+;;
InChIKeyRULODXKLTIKYTI-QKBHCULISA-N
MW283.22 g/mol
LogP-0.88
Rot. Bonds6

About lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one

lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one (PubChem CID 176690576) has the molecular formula C13H17F3LiNO2-2 and a molecular weight of 283.22 g/mol. Its IUPAC name is lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one.

Molecular Properties

Compound Namelithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one
PubChem CID176690576
Molecular FormulaC13H17F3LiNO2-2
Molecular Weight283.22 g/mol
Exact Mass283.14
IUPAC Namelithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one
SMILES[CH3-].[H]/[C-]=C(CCN1CC(OC)C1)/C(=C\[C-]=O)C(F)(F)F.[Li+]
InChIInChI=1S/C12H14F3NO2.CH3.Li/c1-9(11(4-6-17)12(13,14)15)3-5-16-7-10(8-16)18-2;;/h1,4,10H,3,5,7-8H2,2H3;1H3;/q-2;-1;+1/b11-4+;;
InChIKeyRULODXKLTIKYTI-QKBHCULISA-N
XLogP-0.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one?
The IUPAC name of lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one (CID 176690576) is lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one.
What is the SMILES notation for lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one?
The canonical SMILES for lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one is [CH3-].[H]/[C-]=C(CCN1CC(OC)C1)/C(=C\[C-]=O)C(F)(F)F.[Li+].
What is the InChIKey of lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one?
The InChIKey is RULODXKLTIKYTI-QKBHCULISA-N. The full InChI is InChI=1S/C12H14F3NO2.CH3.Li/c1-9(11(4-6-17)12(13,14)15)3-5-16-7-10(8-16)18-2;;/h1,4,10H,3,5,7-8H2,2H3;1H3;/q-2;-1;+1/b11-4+;;.
What are the key properties of lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one?
lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one has a molecular weight of 283.22 g/mol, XLogP of -0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;carbanide;(E)-4-methanidylidene-6-(3-methoxyazetidin-1-yl)-3-(trifluoromethyl)hex-2-en-1-one is sourced from PubChem (CID 176690576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).