2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine

C11H13F4NO2S — CID 75443081

IUPAC2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine
SMILESCC(NCC(F)(F)F)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C11H13F4NO2S/c1-7(16-6-11(13,14)15)8-3-4-10(9(12)5-8)19(2,17)18/h3-5,7,16H,6H2,1-2H3
InChIKeyXQIDGZAMTXSFTI-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.44
Rot. Bonds4

About 2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine

2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine (PubChem CID 75443081) has the molecular formula C11H13F4NO2S and a molecular weight of 299.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine
PubChem CID75443081
Molecular FormulaC11H13F4NO2S
Molecular Weight299.29 g/mol
Exact Mass299.06
IUPAC Name2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine
SMILESCC(NCC(F)(F)F)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C11H13F4NO2S/c1-7(16-6-11(13,14)15)8-3-4-10(9(12)5-8)19(2,17)18/h3-5,7,16H,6H2,1-2H3
InChIKeyXQIDGZAMTXSFTI-UHFFFAOYSA-N
XLogP2.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine (CID 75443081) is 2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine is CC(NCC(F)(F)F)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine?
The InChIKey is XQIDGZAMTXSFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO2S/c1-7(16-6-11(13,14)15)8-3-4-10(9(12)5-8)19(2,17)18/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine?
2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine has a molecular weight of 299.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine is sourced from PubChem (CID 75443081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).