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

C8H16F3NO3S — CID 81188523

IUPAC1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine
SMILESCC(N)CS(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO3S/c1-7(12)5-16(13,14)4-2-3-15-6-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyIUEAJJDBZSMGDP-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.72
Rot. Bonds7

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

1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine (PubChem CID 81188523) has the molecular formula C8H16F3NO3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine
PubChem CID81188523
Molecular FormulaC8H16F3NO3S
Molecular Weight263.28 g/mol
Exact Mass263.08
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine
SMILESCC(N)CS(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO3S/c1-7(12)5-16(13,14)4-2-3-15-6-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyIUEAJJDBZSMGDP-UHFFFAOYSA-N
XLogP0.72
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.72
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 1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine (CID 81188523) is 1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine is CC(N)CS(=O)(=O)CCCOCC(F)(F)F.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine?
The InChIKey is IUEAJJDBZSMGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO3S/c1-7(12)5-16(13,14)4-2-3-15-6-8(9,10)11/h7H,2-6,12H2,1H3.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine?
1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine has a molecular weight of 263.28 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine is sourced from PubChem (CID 81188523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).