2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol

C15H17F3N2OS — CID 21139401

IUPAC2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol
SMILESFC(F)(F)c1cc(OCCCNCCS)nc2ccccc12
InChIInChI=1S/C15H17F3N2OS/c16-15(17,18)12-10-14(21-8-3-6-19-7-9-22)20-13-5-2-1-4-11(12)13/h1-2,4-5,10,19,22H,3,6-9H2
InChIKeyFUQSKBRETMOEEN-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.54
Rot. Bonds7

About 2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol

2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol (PubChem CID 21139401) has the molecular formula C15H17F3N2OS and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol.

Molecular Properties

Compound Name2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol
PubChem CID21139401
Molecular FormulaC15H17F3N2OS
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol
SMILESFC(F)(F)c1cc(OCCCNCCS)nc2ccccc12
InChIInChI=1S/C15H17F3N2OS/c16-15(17,18)12-10-14(21-8-3-6-19-7-9-22)20-13-5-2-1-4-11(12)13/h1-2,4-5,10,19,22H,3,6-9H2
InChIKeyFUQSKBRETMOEEN-UHFFFAOYSA-N
XLogP3.54
TPSA34.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol?
The IUPAC name of 2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol (CID 21139401) is 2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol.
What is the SMILES notation for 2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol?
The canonical SMILES for 2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol is FC(F)(F)c1cc(OCCCNCCS)nc2ccccc12.
What is the InChIKey of 2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol?
The InChIKey is FUQSKBRETMOEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2OS/c16-15(17,18)12-10-14(21-8-3-6-19-7-9-22)20-13-5-2-1-4-11(12)13/h1-2,4-5,10,19,22H,3,6-9H2.
What are the key properties of 2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol?
2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol has a molecular weight of 330.38 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(trifluoromethyl)quinolin-2-yl]oxypropylamino]ethanethiol is sourced from PubChem (CID 21139401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).