2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide

C16H20F13NO3 — CID 88644313

IUPAC2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide
SMILESCCCC[N+](C)([O-])CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)=O
InChIInChI=1S/C16H20F13NO3/c1-4-5-6-30(3,32)8-10(33-9(2)31)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h10H,4-8H2,1-3H3
InChIKeyNUQXYSSWNSNLAY-UHFFFAOYSA-N
MW521.31 g/mol
LogP5.79
Rot. Bonds12

About 2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide

2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide (PubChem CID 88644313) has the molecular formula C16H20F13NO3 and a molecular weight of 521.31 g/mol. Its IUPAC name is 2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide.

Molecular Properties

Compound Name2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide
PubChem CID88644313
Molecular FormulaC16H20F13NO3
Molecular Weight521.31 g/mol
Exact Mass521.12
IUPAC Name2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide
SMILESCCCC[N+](C)([O-])CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)=O
InChIInChI=1S/C16H20F13NO3/c1-4-5-6-30(3,32)8-10(33-9(2)31)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h10H,4-8H2,1-3H3
InChIKeyNUQXYSSWNSNLAY-UHFFFAOYSA-N
XLogP5.79
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.31
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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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
(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-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
N,N'-bis(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-N,N'-diethylhexane-1,6-diamine oxide
CID 88644655
[1-(Dimethylamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-yl] acetate
CID 88644871
2-acetyloxy-N,N-diethyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-1-amine oxide
CID 88644929

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide?
The IUPAC name of 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) is 2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide.
What is the SMILES notation for 2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide?
The canonical SMILES for 2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide is CCCC[N+](C)([O-])CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)=O.
What is the InChIKey of 2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide?
The InChIKey is NUQXYSSWNSNLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F13NO3/c1-4-5-6-30(3,32)8-10(33-9(2)31)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h10H,4-8H2,1-3H3.
What are the key properties of 2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide?
2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide has a molecular weight of 521.31 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-N-butyl-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-methylnonan-1-amine oxide is sourced from PubChem (CID 88644313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).