1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol

C13H14F3NO3 — CID 177005184

IUPAC1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol
SMILESCN1C2c3ccc(C(F)(F)F)cc3OC2CCC1(O)O
InChIInChI=1S/C13H14F3NO3/c1-17-11-8-3-2-7(13(14,15)16)6-10(8)20-9(11)4-5-12(17,18)19/h2-3,6,9,11,18-19H,4-5H2,1H3
InChIKeyUBLCUPLNOLIZMF-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.87
Rot. Bonds

About 1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol

1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol (PubChem CID 177005184) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol.

Molecular Properties

Compound Name1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol
PubChem CID177005184
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol
SMILESCN1C2c3ccc(C(F)(F)F)cc3OC2CCC1(O)O
InChIInChI=1S/C13H14F3NO3/c1-17-11-8-3-2-7(13(14,15)16)6-10(8)20-9(11)4-5-12(17,18)19/h2-3,6,9,11,18-19H,4-5H2,1H3
InChIKeyUBLCUPLNOLIZMF-UHFFFAOYSA-N
XLogP1.87
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol with MolForge

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Related Compounds

(4aR,9bR)-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine
CID 177205494
(2R,4aS,10bR)-2-methyl-8-(trifluoromethyl)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b]pyridine-1-carbaldehyde
CID 177205793
(3R,9bS)-3-fluoro-7-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-b]pyridine
CID 172506976
(3S,4S)-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-ol
CID 177205428
8-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171963930
(3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol
CID 54174415
1-[6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]ethanol
CID 117202643
4-chloro-7-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 89103867
2-cyclopentyl-5-(trifluoromethyl)phenol
CID 117104152
2-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 106873545
2-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]cyclopentan-1-ol
CID 102751617
1'-methyl-1-phenyl-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 21435093

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol?
The IUPAC name of 1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol (CID 177005184) is 1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol.
What is the SMILES notation for 1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol?
The canonical SMILES for 1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol is CN1C2c3ccc(C(F)(F)F)cc3OC2CCC1(O)O.
What is the InChIKey of 1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol?
The InChIKey is UBLCUPLNOLIZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-17-11-8-3-2-7(13(14,15)16)6-10(8)20-9(11)4-5-12(17,18)19/h2-3,6,9,11,18-19H,4-5H2,1H3.
What are the key properties of 1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol?
1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol has a molecular weight of 289.25 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(trifluoromethyl)-3,4,4a,9b-tetrahydro-[1]benzofuro[3,2-b]pyridine-2,2-diol is sourced from PubChem (CID 177005184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).