propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium

C12H13F3NO+ — CID 132542567

IUPACpropan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium
SMILESCC(C)=[NH+]/C(=C(/O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-8(2)16-10(11(17)12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,1-2H3/p+1/b11-10+
InChIKeyDCJNKLRFLJEMHV-ZHACJKMWSA-O
MW244.24 g/mol
LogP2.04
Rot. Bonds2

About propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium

propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium (PubChem CID 132542567) has the molecular formula C12H13F3NO+ and a molecular weight of 244.24 g/mol. Its IUPAC name is propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium.

Molecular Properties

Compound Namepropan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium
PubChem CID132542567
Molecular FormulaC12H13F3NO+
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namepropan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium
SMILESCC(C)=[NH+]/C(=C(/O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-8(2)16-10(11(17)12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,1-2H3/p+1/b11-10+
InChIKeyDCJNKLRFLJEMHV-ZHACJKMWSA-O
XLogP2.04
TPSA34.20 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium 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 propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium?
The IUPAC name of propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium (CID 132542567) is propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium.
What is the SMILES notation for propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium?
The canonical SMILES for propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium is CC(C)=[NH+]/C(=C(/O)C(F)(F)F)c1ccccc1.
What is the InChIKey of propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium?
The InChIKey is DCJNKLRFLJEMHV-ZHACJKMWSA-O. The full InChI is InChI=1S/C12H12F3NO/c1-8(2)16-10(11(17)12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,1-2H3/p+1/b11-10+.
What are the key properties of propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium?
propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium has a molecular weight of 244.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-ylidene-[(E)-3,3,3-trifluoro-2-hydroxy-1-phenylprop-1-enyl]azanium is sourced from PubChem (CID 132542567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).