2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate

C10H16F3NO4 — CID 165368046

IUPAC2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate
SMILESCC(=O)OC(CC(F)(F)F)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H16F3NO4/c1-7(15)18-8(4-10(11,12)13)5-14(2,3)6-9(16)17/h8H,4-6H2,1-3H3
InChIKeyJPQRXVLVXFTWKI-UHFFFAOYSA-N
MW271.23 g/mol
LogP-0.30
Rot. Bonds6

About 2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate

2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate (PubChem CID 165368046) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate
PubChem CID165368046
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Name2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate
SMILESCC(=O)OC(CC(F)(F)F)C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H16F3NO4/c1-7(15)18-8(4-10(11,12)13)5-14(2,3)6-9(16)17/h8H,4-6H2,1-3H3
InChIKeyJPQRXVLVXFTWKI-UHFFFAOYSA-N
XLogP-0.30
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate?
The IUPAC name of 2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate (CID 165368046) is 2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate is CC(=O)OC(CC(F)(F)F)C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate?
The InChIKey is JPQRXVLVXFTWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-7(15)18-8(4-10(11,12)13)5-14(2,3)6-9(16)17/h8H,4-6H2,1-3H3.
What are the key properties of 2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate?
2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate has a molecular weight of 271.23 g/mol, XLogP of -0.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyloxy-4,4,4-trifluorobutyl)-dimethylazaniumyl]acetate is sourced from PubChem (CID 165368046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).