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

C13H14F13NO3 — CID 88645063

IUPAC2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide
SMILESCC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)[O-]
InChIInChI=1S/C13H14F13NO3/c1-6(28)30-7(5-27(2,3)29)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
InChIKeyNKRRYIXBCVLGKF-UHFFFAOYSA-N
MW479.23 g/mol
LogP4.62
Rot. Bonds9

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

2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide (PubChem CID 88645063) has the molecular formula C13H14F13NO3 and a molecular weight of 479.23 g/mol. Its IUPAC name is 2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide.

Molecular Properties

Compound Name2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide
PubChem CID88645063
Molecular FormulaC13H14F13NO3
Molecular Weight479.23 g/mol
Exact Mass479.08
IUPAC Name2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide
SMILESCC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)[O-]
InChIInChI=1S/C13H14F13NO3/c1-6(28)30-7(5-27(2,3)29)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
InChIKeyNKRRYIXBCVLGKF-UHFFFAOYSA-N
XLogP4.62
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.23
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide?
The IUPAC name of 2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide (CID 88645063) is 2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide.
What is the SMILES notation for 2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide?
The canonical SMILES for 2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide is CC(=O)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)[O-].
What is the InChIKey of 2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide?
The InChIKey is NKRRYIXBCVLGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F13NO3/c1-6(28)30-7(5-27(2,3)29)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 2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide?
2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide has a molecular weight of 479.23 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N,N-dimethylnonan-1-amine oxide is sourced from PubChem (CID 88645063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).