3-(trifluoromethoxy)propan-1-amine;hydrochloride

C4H9ClF3NO — CID 121235116

IUPAC3-(trifluoromethoxy)propan-1-amine;hydrochloride
SMILESCl.NCCCOC(F)(F)F
InChIInChI=1S/C4H8F3NO.ClH/c5-4(6,7)9-3-1-2-8;/h1-3,8H2;1H
InChIKeyQJOMYLQKKLCFGF-UHFFFAOYSA-N
MW179.57 g/mol
LogP1.29
Rot. Bonds3

About 3-(trifluoromethoxy)propan-1-amine;hydrochloride

3-(trifluoromethoxy)propan-1-amine;hydrochloride (PubChem CID 121235116) has the molecular formula C4H9ClF3NO and a molecular weight of 179.57 g/mol. Its IUPAC name is 3-(trifluoromethoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(trifluoromethoxy)propan-1-amine;hydrochloride
PubChem CID121235116
Molecular FormulaC4H9ClF3NO
Molecular Weight179.57 g/mol
Exact Mass179.03
IUPAC Name3-(trifluoromethoxy)propan-1-amine;hydrochloride
SMILESCl.NCCCOC(F)(F)F
InChIInChI=1S/C4H8F3NO.ClH/c5-4(6,7)9-3-1-2-8;/h1-3,8H2;1H
InChIKeyQJOMYLQKKLCFGF-UHFFFAOYSA-N
XLogP1.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.57
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(trifluoromethoxy)propan-1-amine;hydrochloride 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 3-(trifluoromethoxy)propan-1-amine;hydrochloride?
The IUPAC name of 3-(trifluoromethoxy)propan-1-amine;hydrochloride (CID 121235116) is 3-(trifluoromethoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(trifluoromethoxy)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(trifluoromethoxy)propan-1-amine;hydrochloride is Cl.NCCCOC(F)(F)F.
What is the InChIKey of 3-(trifluoromethoxy)propan-1-amine;hydrochloride?
The InChIKey is QJOMYLQKKLCFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3NO.ClH/c5-4(6,7)9-3-1-2-8;/h1-3,8H2;1H.
What are the key properties of 3-(trifluoromethoxy)propan-1-amine;hydrochloride?
3-(trifluoromethoxy)propan-1-amine;hydrochloride has a molecular weight of 179.57 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 121235116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).