3-(trifluoromethoxy)propylazanium chloride

C4H9ClF3NO — CID 75530496

IUPAC3-(trifluoromethoxy)propylazanium chloride
SMILES[Cl-].[NH3+]CCCOC(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
LogP-2.84
Rot. Bonds3

About 3-(trifluoromethoxy)propylazanium chloride

3-(trifluoromethoxy)propylazanium chloride (PubChem CID 75530496) has the molecular formula C4H9ClF3NO and a molecular weight of 179.57 g/mol. Its IUPAC name is 3-(trifluoromethoxy)propylazanium chloride.

Molecular Properties

Compound Name3-(trifluoromethoxy)propylazanium chloride
PubChem CID75530496
Molecular FormulaC4H9ClF3NO
Molecular Weight179.57 g/mol
Exact Mass179.03
IUPAC Name3-(trifluoromethoxy)propylazanium chloride
SMILES[Cl-].[NH3+]CCCOC(F)(F)F
InChIInChI=1S/C4H8F3NO.ClH/c5-4(6,7)9-3-1-2-8;/h1-3,8H2;1H
InChIKeyQJOMYLQKKLCFGF-UHFFFAOYSA-N
XLogP-2.84
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.57
LogP ≤ 5-2.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)propylazanium chloride?
The IUPAC name of 3-(trifluoromethoxy)propylazanium chloride (CID 75530496) is 3-(trifluoromethoxy)propylazanium chloride.
What is the SMILES notation for 3-(trifluoromethoxy)propylazanium chloride?
The canonical SMILES for 3-(trifluoromethoxy)propylazanium chloride is [Cl-].[NH3+]CCCOC(F)(F)F.
What is the InChIKey of 3-(trifluoromethoxy)propylazanium chloride?
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)propylazanium chloride?
3-(trifluoromethoxy)propylazanium chloride has a molecular weight of 179.57 g/mol, XLogP of -2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)propylazanium chloride is sourced from PubChem (CID 75530496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).