lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C17H27F2ILiN3O2-2 — CID 154670019

IUPAClithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESO=[C-]CN1CCC2(CC1)CN(CI)C2.[CH2-]CC(NC(C)=O)C([CH2-])(F)F.[Li+]
InChIInChI=1S/C10H16IN2O.C7H11F2NO.Li/c11-9-13-7-10(8-13)1-3-12(4-2-10)5-6-14;1-4-6(7(3,8)9)10-5(2)11;/h1-5,7-9H2;6H,1,3-4H2,2H3,(H,10,11);/q-1;-2;+1
InChIKeyJCMZUAYIVANQKT-UHFFFAOYSA-N
MW477.26 g/mol
LogP-0.92
Rot. Bonds6

About lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 154670019) has the molecular formula C17H27F2ILiN3O2-2 and a molecular weight of 477.26 g/mol. Its IUPAC name is lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Namelithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID154670019
Molecular FormulaC17H27F2ILiN3O2-2
Molecular Weight477.26 g/mol
Exact Mass477.13
IUPAC Namelithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESO=[C-]CN1CCC2(CC1)CN(CI)C2.[CH2-]CC(NC(C)=O)C([CH2-])(F)F.[Li+]
InChIInChI=1S/C10H16IN2O.C7H11F2NO.Li/c11-9-13-7-10(8-13)1-3-12(4-2-10)5-6-14;1-4-6(7(3,8)9)10-5(2)11;/h1-5,7-9H2;6H,1,3-4H2,2H3,(H,10,11);/q-1;-2;+1
InChIKeyJCMZUAYIVANQKT-UHFFFAOYSA-N
XLogP-0.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.26
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 154670019) is lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is O=[C-]CN1CCC2(CC1)CN(CI)C2.[CH2-]CC(NC(C)=O)C([CH2-])(F)F.[Li+].
What is the InChIKey of lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is JCMZUAYIVANQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN2O.C7H11F2NO.Li/c11-9-13-7-10(8-13)1-3-12(4-2-10)5-6-14;1-4-6(7(3,8)9)10-5(2)11;/h1-5,7-9H2;6H,1,3-4H2,2H3,(H,10,11);/q-1;-2;+1.
What are the key properties of lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 477.26 g/mol, XLogP of -0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-(2,2-difluoropentan-3-yl)acetamide;2-[2-(iodomethyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 154670019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).