3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine

C6H12F3NO3S — CID 81188040

IUPAC3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine
SMILESNCCCS(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C6H12F3NO3S/c7-6(8,9)13-3-5-14(11,12)4-1-2-10/h1-5,10H2
InChIKeyHABSSDHWHFSHAS-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.29
Rot. Bonds6

About 3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine

3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine (PubChem CID 81188040) has the molecular formula C6H12F3NO3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine
PubChem CID81188040
Molecular FormulaC6H12F3NO3S
Molecular Weight235.23 g/mol
Exact Mass235.05
IUPAC Name3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine
SMILESNCCCS(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C6H12F3NO3S/c7-6(8,9)13-3-5-14(11,12)4-1-2-10/h1-5,10H2
InChIKeyHABSSDHWHFSHAS-UHFFFAOYSA-N
XLogP0.29
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine?
The IUPAC name of 3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine (CID 81188040) is 3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine.
What is the SMILES notation for 3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine?
The canonical SMILES for 3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine is NCCCS(=O)(=O)CCOC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine?
The InChIKey is HABSSDHWHFSHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO3S/c7-6(8,9)13-3-5-14(11,12)4-1-2-10/h1-5,10H2.
What are the key properties of 3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine?
3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine has a molecular weight of 235.23 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine is sourced from PubChem (CID 81188040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).