N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine

C8H16F3NO3S — CID 66276414

IUPACN-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
SMILESCC(OCCNCCS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C8H16F3NO3S/c1-7(8(9,10)11)15-5-3-12-4-6-16(2,13)14/h7,12H,3-6H2,1-2H3
InChIKeyKKFOSEMMRZNJCS-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.59
Rot. Bonds7

About N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine

N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine (PubChem CID 66276414) has the molecular formula C8H16F3NO3S and a molecular weight of 263.28 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
PubChem CID66276414
Molecular FormulaC8H16F3NO3S
Molecular Weight263.28 g/mol
Exact Mass263.08
IUPAC NameN-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
SMILESCC(OCCNCCS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C8H16F3NO3S/c1-7(8(9,10)11)15-5-3-12-4-6-16(2,13)14/h7,12H,3-6H2,1-2H3
InChIKeyKKFOSEMMRZNJCS-UHFFFAOYSA-N
XLogP0.59
TPSA55.40 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 ≤ 50.59
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 N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine?
The IUPAC name of N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine (CID 66276414) is N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine.
What is the SMILES notation for N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine?
The canonical SMILES for N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine is CC(OCCNCCS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine?
The InChIKey is KKFOSEMMRZNJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO3S/c1-7(8(9,10)11)15-5-3-12-4-6-16(2,13)14/h7,12H,3-6H2,1-2H3.
What are the key properties of N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine?
N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine has a molecular weight of 263.28 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine is sourced from PubChem (CID 66276414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).