N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C12H16F3NO3S — CID 61068855

IUPACN-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCS(=O)(=O)c1ccc(CNCCOCC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-20(17,18)11-4-2-10(3-5-11)8-16-6-7-19-9-12(13,14)15/h2-5,16H,6-9H2,1H3
InChIKeyNUKJBZXKMKNAGR-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.76
Rot. Bonds7

About N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 61068855) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID61068855
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCS(=O)(=O)c1ccc(CNCCOCC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-20(17,18)11-4-2-10(3-5-11)8-16-6-7-19-9-12(13,14)15/h2-5,16H,6-9H2,1H3
InChIKeyNUKJBZXKMKNAGR-UHFFFAOYSA-N
XLogP1.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.76
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-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 61068855) is N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is CS(=O)(=O)c1ccc(CNCCOCC(F)(F)F)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is NUKJBZXKMKNAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-20(17,18)11-4-2-10(3-5-11)8-16-6-7-19-9-12(13,14)15/h2-5,16H,6-9H2,1H3.
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 311.33 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 61068855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).