3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate

C9H14F3NO4 — CID 87776530

IUPAC3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-13(2,3)5-6(4-7(14)15)17-8(16)9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyCCTLMGHDVXEHJX-UHFFFAOYSA-N
MW257.21 g/mol
LogP-0.69
Rot. Bonds5

About 3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate

3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 87776530) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate
PubChem CID87776530
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-13(2,3)5-6(4-7(14)15)17-8(16)9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyCCTLMGHDVXEHJX-UHFFFAOYSA-N
XLogP-0.69
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 5-0.69
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 3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate (CID 87776530) is 3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)C(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is CCTLMGHDVXEHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-13(2,3)5-6(4-7(14)15)17-8(16)9(10,11)12/h6H,4-5H2,1-3H3.
What are the key properties of 3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate?
3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 257.21 g/mol, XLogP of -0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroacetyl)oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87776530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).