2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine

C11H14F3NO3S — CID 55093121

IUPAC2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine
SMILESCS(=O)(=O)c1ccc(OCCNCC(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO3S/c1-19(16,17)10-4-2-9(3-5-10)18-7-6-15-8-11(12,13)14/h2-5,15H,6-8H2,1H3
InChIKeyTXXPBKKDSOUOOJ-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.62
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine (PubChem CID 55093121) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine
PubChem CID55093121
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine
SMILESCS(=O)(=O)c1ccc(OCCNCC(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO3S/c1-19(16,17)10-4-2-9(3-5-10)18-7-6-15-8-11(12,13)14/h2-5,15H,6-8H2,1H3
InChIKeyTXXPBKKDSOUOOJ-UHFFFAOYSA-N
XLogP1.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.62
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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Related Compounds

Mesdopetam
CID 70980485
4-[2-[4-(Trifluoromethoxy)phenyl]sulfonylethyl]morpholine
CID 2820865
N,N-diethyl-4-{2-[(methylsulfonyl)amino]ethoxy}benzenesulfonamide
CID 4919367
(E)-3-fluoro-4-(4-methylsulfanylphenoxy)but-2-en-1-amine
CID 42624286
(E)-2-((4-((2,2-dimethyl-3-morpholinopropyl)sulfonyl)phenoxy) methyl)-3-fluoroprop-2-en-1-amine
CID 156339880
(E)-3-fluoro-2-((4-(((2-methoxyethoxy)methyl)sulfonyl) phenoxy)methyl)prop-2-en-1-amine
CID 156340045
(E)-3-fluoro-2-((4-((methoxymethyl)sulfonyl)phenoxy) methyl)prop-2-en-1-amine
CID 156362714
(E)-3-fluoro-2-((3-fluoro-4-((2-methyl-3-morpholinopropyl)sulfonyl)phenoxy) methyl)prop-2-en-1-amine
CID 156362723
(S,E)-3-fluoro-2-((4-((2-methyl-3-morpholinopropyl)sulfonyl)phenoxy) methyl)prop-2-en-1-amine
CID 156362756
(R,E)-3-fluoro-2-((4-((2-methyl-3-morpholinopropyl)sulfonyl)phenoxy) methyl)prop-2-en-1-amine
CID 156362777
1-(2-Aminoethoxy)-4-methanesulfonylbenzene
CID 43806902
N-(2-phenoxyethyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3481772

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine (CID 55093121) is 2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine is CS(=O)(=O)c1ccc(OCCNCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine?
The InChIKey is TXXPBKKDSOUOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c1-19(16,17)10-4-2-9(3-5-10)18-7-6-15-8-11(12,13)14/h2-5,15H,6-8H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine has a molecular weight of 297.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(4-methylsulfonylphenoxy)ethyl]ethanamine is sourced from PubChem (CID 55093121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).