2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol

C19H18F3N3OS — CID 142609932

IUPAC2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol
SMILESOCCNCc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C19H18F3N3OS/c20-19(21,22)14-5-8-16(9-6-14)27-25-17-3-1-2-13-4-7-15(24-18(13)17)12-23-10-11-26/h1-9,23,25-26H,10-12H2
InChIKeyOKAARODKLAMGAR-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.45
Rot. Bonds7

About 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol

2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol (PubChem CID 142609932) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol
PubChem CID142609932
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol
SMILESOCCNCc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C19H18F3N3OS/c20-19(21,22)14-5-8-16(9-6-14)27-25-17-3-1-2-13-4-7-15(24-18(13)17)12-23-10-11-26/h1-9,23,25-26H,10-12H2
InChIKeyOKAARODKLAMGAR-UHFFFAOYSA-N
XLogP4.45
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol?
The IUPAC name of 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol (CID 142609932) is 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol?
The canonical SMILES for 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol is OCCNCc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol?
The InChIKey is OKAARODKLAMGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c20-19(21,22)14-5-8-16(9-6-14)27-25-17-3-1-2-13-4-7-15(24-18(13)17)12-23-10-11-26/h1-9,23,25-26H,10-12H2.
What are the key properties of 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol?
2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol has a molecular weight of 393.43 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]ethanol is sourced from PubChem (CID 142609932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).