butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate

C9H16F3NO2 — CID 118713926

IUPACbutyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate
SMILESC=CC[NH2+]CCCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H15N.C2HF3O2/c1-3-5-7-8-6-4-2;3-2(4,5)1(6)7/h4,8H,2-3,5-7H2,1H3;(H,6,7)
InChIKeyNPYCDNDFEQQTGL-UHFFFAOYSA-N
MW227.23 g/mol
LogP-0.17
Rot. Bonds5

About butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate

butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate (PubChem CID 118713926) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebutyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate
PubChem CID118713926
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Namebutyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate
SMILESC=CC[NH2+]CCCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H15N.C2HF3O2/c1-3-5-7-8-6-4-2;3-2(4,5)1(6)7/h4,8H,2-3,5-7H2,1H3;(H,6,7)
InChIKeyNPYCDNDFEQQTGL-UHFFFAOYSA-N
XLogP-0.17
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate (CID 118713926) is butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate is C=CC[NH2+]CCCC.O=C([O-])C(F)(F)F.
What is the InChIKey of butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is NPYCDNDFEQQTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.C2HF3O2/c1-3-5-7-8-6-4-2;3-2(4,5)1(6)7/h4,8H,2-3,5-7H2,1H3;(H,6,7).
What are the key properties of butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate?
butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 227.23 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(prop-2-enyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118713926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).