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

C9H18F3NO3S — CID 65092902

IUPAC3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCS(=O)(=O)CCCNCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c1-2-17(14,15)7-3-4-13-5-6-16-8-9(10,11)12/h13H,2-8H2,1H3
InChIKeyIZZQNIKWURODAM-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.98
Rot. Bonds9

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

3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (PubChem CID 65092902) has the molecular formula C9H18F3NO3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
PubChem CID65092902
Molecular FormulaC9H18F3NO3S
Molecular Weight277.31 g/mol
Exact Mass277.10
IUPAC Name3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCCS(=O)(=O)CCCNCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO3S/c1-2-17(14,15)7-3-4-13-5-6-16-8-9(10,11)12/h13H,2-8H2,1H3
InChIKeyIZZQNIKWURODAM-UHFFFAOYSA-N
XLogP0.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.98
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-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The IUPAC name of 3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (CID 65092902) is 3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.
What is the SMILES notation for 3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The canonical SMILES for 3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is CCS(=O)(=O)CCCNCCOCC(F)(F)F.
What is the InChIKey of 3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The InChIKey is IZZQNIKWURODAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO3S/c1-2-17(14,15)7-3-4-13-5-6-16-8-9(10,11)12/h13H,2-8H2,1H3.
What are the key properties of 3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine has a molecular weight of 277.31 g/mol, XLogP of 0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is sourced from PubChem (CID 65092902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).