N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine

C12H16F3NO3S — CID 62347590

IUPACN-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-9(2)16-7-8-19-10-3-5-11(6-4-10)20(17,18)12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyJMXHMYICTPHJEH-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.36
Rot. Bonds6

About N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine

N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine (PubChem CID 62347590) has the molecular formula C12H16F3NO3S and a molecular weight of 311.32 g/mol. Its IUPAC name is N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine
PubChem CID62347590
Molecular FormulaC12H16F3NO3S
Molecular Weight311.32 g/mol
Exact Mass311.08
IUPAC NameN-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO3S/c1-9(2)16-7-8-19-10-3-5-11(6-4-10)20(17,18)12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyJMXHMYICTPHJEH-UHFFFAOYSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.36
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-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine?
The IUPAC name of N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine (CID 62347590) is N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine is CC(C)NCCOc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine?
The InChIKey is JMXHMYICTPHJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-9(2)16-7-8-19-10-3-5-11(6-4-10)20(17,18)12(13,14)15/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine?
N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine has a molecular weight of 311.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(trifluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine is sourced from PubChem (CID 62347590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).