but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium

C9H15F3N+ — CID 175071246

IUPACbut-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium
SMILESC=CCC[N+](C)(CC=C)C(F)(F)F
InChIInChI=1S/C9H15F3N/c1-4-6-8-13(3,7-5-2)9(10,11)12/h4-5H,1-2,6-8H2,3H3/q+1
InChIKeyFJPRQWAVBCRWGH-UHFFFAOYSA-N
MW194.22 g/mol
LogP2.71
Rot. Bonds5

About but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium

but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium (PubChem CID 175071246) has the molecular formula C9H15F3N+ and a molecular weight of 194.22 g/mol. Its IUPAC name is but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium.

Molecular Properties

Compound Namebut-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium
PubChem CID175071246
Molecular FormulaC9H15F3N+
Molecular Weight194.22 g/mol
Exact Mass194.12
IUPAC Namebut-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium
SMILESC=CCC[N+](C)(CC=C)C(F)(F)F
InChIInChI=1S/C9H15F3N/c1-4-6-8-13(3,7-5-2)9(10,11)12/h4-5H,1-2,6-8H2,3H3/q+1
InChIKeyFJPRQWAVBCRWGH-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium?
The IUPAC name of but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium (CID 175071246) is but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium.
What is the SMILES notation for but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium?
The canonical SMILES for but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium is C=CCC[N+](C)(CC=C)C(F)(F)F.
What is the InChIKey of but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium?
The InChIKey is FJPRQWAVBCRWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N/c1-4-6-8-13(3,7-5-2)9(10,11)12/h4-5H,1-2,6-8H2,3H3/q+1.
What are the key properties of but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium?
but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium has a molecular weight of 194.22 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl-methyl-prop-2-enyl-(trifluoromethyl)azanium is sourced from PubChem (CID 175071246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).