[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate

C13H14F13NO2 — CID 88644871

IUPAC[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate
SMILESCC(=O)OC(CN(C)C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NO2/c1-6(28)29-7(5-27(2)3)4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7H,4-5H2,1-3H3
InChIKeySXXXNYBBOITBOI-UHFFFAOYSA-N
MW463.23 g/mol
LogP4.61
Rot. Bonds9

About [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate

[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate (PubChem CID 88644871) has the molecular formula C13H14F13NO2 and a molecular weight of 463.23 g/mol. Its IUPAC name is [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate.

Molecular Properties

Compound Name[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate
PubChem CID88644871
Molecular FormulaC13H14F13NO2
Molecular Weight463.23 g/mol
Exact Mass463.08
IUPAC Name[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate
SMILESCC(=O)OC(CN(C)C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NO2/c1-6(28)29-7(5-27(2)3)4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7H,4-5H2,1-3H3
InChIKeySXXXNYBBOITBOI-UHFFFAOYSA-N
XLogP4.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.23
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate with MolForge

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Related Compounds

2a{[2a(Acetyloxy)a3-(perfluorododecyl)propyl]dimethylazaniumyl}acetate
CID 162396523
2-(Acetyloxy)-N-(carboxymethyl)-N,N-dimethyl-3-(perfluorohexadecyl)-1-propanaminium
CID 162396598
1-(Dimethylamino)octyl 2,2,2-trifluoroacetate
CID 57108617
(4,4,5,5,6,6,7,7,7-Nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate
CID 58855399
(4,4,6,6,7,7,8,8,9,9,9-Undecafluoro-1-morpholin-4-ylnonan-2-yl) acetate
CID 58855412
(4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-Heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate
CID 58855465
(4,4,6,6,7,7,7-Heptafluoro-1-morpholin-4-ylheptan-2-yl) acetate
CID 58855500
(4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-Pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate
CID 58855508
1-Morpholino-4,4,5,5,6,6,7,7,7-nonafluoro-2-heptyl acetate
CID 86612010
N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-dimethylhexane-1,6-diamine oxide
CID 88644296
2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide
CID 88644313
2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-N,N-dimethylundecan-1-amine oxide
CID 88644314

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate?
The IUPAC name of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate (CID 88644871) is [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate.
What is the SMILES notation for [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate?
The canonical SMILES for [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate is CC(=O)OC(CN(C)C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate?
The InChIKey is SXXXNYBBOITBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F13NO2/c1-6(28)29-7(5-27(2)3)4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7H,4-5H2,1-3H3.
What are the key properties of [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate?
[1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate has a molecular weight of 463.23 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate is sourced from PubChem (CID 88644871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).