3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid

C12H16F3NO3S — CID 87844997

IUPAC3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3S/c13-12(14,15)11-4-1-3-10(9-11)5-7-16-6-2-8-20(17,18)19/h1,3-4,9,16H,2,5-8H2,(H,17,18,19)
InChIKeyJBPDWJKPPVQADJ-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.12
Rot. Bonds7

About 3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid

3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid (PubChem CID 87844997) has the molecular formula C12H16F3NO3S and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid
PubChem CID87844997
Molecular FormulaC12H16F3NO3S
Molecular Weight311.32 g/mol
Exact Mass311.08
IUPAC Name3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3S/c13-12(14,15)11-4-1-3-10(9-11)5-7-16-6-2-8-20(17,18)19/h1,3-4,9,16H,2,5-8H2,(H,17,18,19)
InChIKeyJBPDWJKPPVQADJ-UHFFFAOYSA-N
XLogP2.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid (CID 87844997) is 3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid is O=S(=O)(O)CCCNCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid?
The InChIKey is JBPDWJKPPVQADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c13-12(14,15)11-4-1-3-10(9-11)5-7-16-6-2-8-20(17,18)19/h1,3-4,9,16H,2,5-8H2,(H,17,18,19).
What are the key properties of 3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid?
3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid has a molecular weight of 311.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 87844997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).