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

C8H16F3NO3S — CID 81194093

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO3S/c1-7(2-3-12)16(13,14)5-4-15-6-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyKMYNSMCXDVXYRS-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.72
Rot. Bonds7

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

3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine (PubChem CID 81194093) has the molecular formula C8H16F3NO3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine
PubChem CID81194093
Molecular FormulaC8H16F3NO3S
Molecular Weight263.28 g/mol
Exact Mass263.08
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H16F3NO3S/c1-7(2-3-12)16(13,14)5-4-15-6-8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyKMYNSMCXDVXYRS-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 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine (CID 81194093) is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine is CC(CCN)S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine?
The InChIKey is KMYNSMCXDVXYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO3S/c1-7(2-3-12)16(13,14)5-4-15-6-8(9,10)11/h7H,2-6,12H2,1H3.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine?
3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-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 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butan-1-amine is sourced from PubChem (CID 81194093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).