3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine

C7H14F3NO3S — CID 81186877

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine
SMILESNCCCS(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c8-7(9,10)6-14-3-5-15(12,13)4-1-2-11/h1-6,11H2
InChIKeyKXIBIFKSYGSBHW-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.33
Rot. Bonds7

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

3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine (PubChem CID 81186877) has the molecular formula C7H14F3NO3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine
PubChem CID81186877
Molecular FormulaC7H14F3NO3S
Molecular Weight249.25 g/mol
Exact Mass249.06
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine
SMILESNCCCS(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c8-7(9,10)6-14-3-5-15(12,13)4-1-2-11/h1-6,11H2
InChIKeyKXIBIFKSYGSBHW-UHFFFAOYSA-N
XLogP0.33
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine (CID 81186877) is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine is NCCCS(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine?
The InChIKey is KXIBIFKSYGSBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO3S/c8-7(9,10)6-14-3-5-15(12,13)4-1-2-11/h1-6,11H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine?
3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine has a molecular weight of 249.25 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propan-1-amine is sourced from PubChem (CID 81186877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).