2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol

C21H23F3N2O2 — CID 11989691

IUPAC2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol
SMILESOCCNCC1CC2C(c3ccccc3)Nc3ccc(C(F)(F)F)cc3C2O1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)14-6-7-18-16(10-14)20-17(11-15(28-20)12-25-8-9-27)19(26-18)13-4-2-1-3-5-13/h1-7,10,15,17,19-20,25-27H,8-9,11-12H2
InChIKeyFIWHNWAPYIDWBN-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.90
Rot. Bonds5

About 2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol

2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol (PubChem CID 11989691) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol
PubChem CID11989691
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol
SMILESOCCNCC1CC2C(c3ccccc3)Nc3ccc(C(F)(F)F)cc3C2O1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)14-6-7-18-16(10-14)20-17(11-15(28-20)12-25-8-9-27)19(26-18)13-4-2-1-3-5-13/h1-7,10,15,17,19-20,25-27H,8-9,11-12H2
InChIKeyFIWHNWAPYIDWBN-UHFFFAOYSA-N
XLogP3.90
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.90
H-Bond Donors ≤ 53
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 2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol?
The IUPAC name of 2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol (CID 11989691) is 2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol?
The canonical SMILES for 2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol is OCCNCC1CC2C(c3ccccc3)Nc3ccc(C(F)(F)F)cc3C2O1.
What is the InChIKey of 2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol?
The InChIKey is FIWHNWAPYIDWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c22-21(23,24)14-6-7-18-16(10-14)20-17(11-15(28-20)12-25-8-9-27)19(26-18)13-4-2-1-3-5-13/h1-7,10,15,17,19-20,25-27H,8-9,11-12H2.
What are the key properties of 2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol?
2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol has a molecular weight of 392.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methylamino]ethanol is sourced from PubChem (CID 11989691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).