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

C4H9ClF3NO2S — CID 155822804

IUPAC3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride
SMILESCl.NCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H8F3NO2S.ClH/c5-4(6,7)11(9,10)3-1-2-8;/h1-3,8H2;1H
InChIKeyJSPVCGNINBGLQB-UHFFFAOYSA-N
MW227.63 g/mol
LogP0.69
Rot. Bonds3

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

3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride (PubChem CID 155822804) has the molecular formula C4H9ClF3NO2S and a molecular weight of 227.63 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride
PubChem CID155822804
Molecular FormulaC4H9ClF3NO2S
Molecular Weight227.63 g/mol
Exact Mass227.00
IUPAC Name3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride
SMILESCl.NCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H8F3NO2S.ClH/c5-4(6,7)11(9,10)3-1-2-8;/h1-3,8H2;1H
InChIKeyJSPVCGNINBGLQB-UHFFFAOYSA-N
XLogP0.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.63
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride?
The IUPAC name of 3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride (CID 155822804) is 3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride is Cl.NCCCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride?
The InChIKey is JSPVCGNINBGLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3NO2S.ClH/c5-4(6,7)11(9,10)3-1-2-8;/h1-3,8H2;1H.
What are the key properties of 3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride?
3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride has a molecular weight of 227.63 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 155822804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).