1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol

C25H27F4N2O2+ — CID 90760202

IUPAC1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol
SMILESC[n+]1ccc2c(NCC(O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2c1
InChIInChI=1S/C25H27F4N2O2/c1-23(2,20-12-18(26)11-16-8-10-33-22(16)20)14-24(32,25(27,28)29)15-30-21-6-4-5-17-13-31(3)9-7-19(17)21/h4-7,9,11-13,30,32H,8,10,14-15H2,1-3H3/q+1
InChIKeyRJXYSSVPJIDACE-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.81
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol (PubChem CID 90760202) has the molecular formula C25H27F4N2O2+ and a molecular weight of 463.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol
PubChem CID90760202
Molecular FormulaC25H27F4N2O2+
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol
SMILESC[n+]1ccc2c(NCC(O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2c1
InChIInChI=1S/C25H27F4N2O2/c1-23(2,20-12-18(26)11-16-8-10-33-22(16)20)14-24(32,25(27,28)29)15-30-21-6-4-5-17-13-31(3)9-7-19(17)21/h4-7,9,11-13,30,32H,8,10,14-15H2,1-3H3/q+1
InChIKeyRJXYSSVPJIDACE-UHFFFAOYSA-N
XLogP4.81
TPSA45.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol (CID 90760202) is 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol is C[n+]1ccc2c(NCC(O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2c1.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol?
The InChIKey is RJXYSSVPJIDACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N2O2/c1-23(2,20-12-18(26)11-16-8-10-33-22(16)20)14-24(32,25(27,28)29)15-30-21-6-4-5-17-13-31(3)9-7-19(17)21/h4-7,9,11-13,30,32H,8,10,14-15H2,1-3H3/q+1.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol has a molecular weight of 463.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol is sourced from PubChem (CID 90760202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).