1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol

C7H12F3NO — CID 21029939

IUPAC1-methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol
SMILES[CH2-][NH+]1CCC(CC1)(C(F)(F)F)O
InChIInChI=1S/C7H12F3NO/c1-11-4-2-6(12,3-5-11)7(8,9)10/h11-12H,1-5H2
InChIKeyJIEFNKIFLFBGFW-UHFFFAOYSA-N
MW183.17 g/mol
LogP1.10
Rot. Bonds

About 1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol

1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol (PubChem CID 21029939) has the molecular formula C7H12F3NO and a molecular weight of 183.17 g/mol. Its IUPAC name is 1-methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol.

Molecular Properties

Compound Name1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol
PubChem CID21029939
Molecular FormulaC7H12F3NO
Molecular Weight183.17 g/mol
Exact Mass183.09
IUPAC Name1-methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol
SMILES[CH2-][NH+]1CCC(CC1)(C(F)(F)F)O
InChIInChI=1S/C7H12F3NO/c1-11-4-2-6(12,3-5-11)7(8,9)10/h11-12H,1-5H2
InChIKeyJIEFNKIFLFBGFW-UHFFFAOYSA-N
XLogP1.10
TPSA24.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity161

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol 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 1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol?
The IUPAC name of 1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol (CID 21029939) is 1-methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol.
What is the SMILES notation for 1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol?
The canonical SMILES for 1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol is [CH2-][NH+]1CCC(CC1)(C(F)(F)F)O.
What is the InChIKey of 1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol?
The InChIKey is JIEFNKIFLFBGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO/c1-11-4-2-6(12,3-5-11)7(8,9)10/h11-12H,1-5H2.
What are the key properties of 1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol?
1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol has a molecular weight of 183.17 g/mol, XLogP of 1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Methanidyl-4-(trifluoromethyl)piperidin-1-ium-4-ol is sourced from PubChem (CID 21029939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).