(1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C16H12F3NO2 — CID 90887319

IUPAC(1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)c(F)c1F)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H12F3NO2/c17-9-5-6-10(14(19)13(9)18)20-15(21)11-7-1-2-8(4-3-7)12(11)16(20)22/h1-2,5-8,21-22H,3-4H2/t7-,8+
InChIKeyDEHDEJZYBBOSOQ-OCAPTIKFSA-N
MW307.27 g/mol
LogP3.84
Rot. Bonds1

About (1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

(1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 90887319) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is (1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID90887319
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name(1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)c(F)c1F)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H12F3NO2/c17-9-5-6-10(14(19)13(9)18)20-15(21)11-7-1-2-8(4-3-7)12(11)16(20)22/h1-2,5-8,21-22H,3-4H2/t7-,8+
InChIKeyDEHDEJZYBBOSOQ-OCAPTIKFSA-N
XLogP3.84
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90918591
(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90871097
(4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 90755900
4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2,3,5,6-tetrafluorobenzonitrile
CID 91390458
2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide
CID 91068635
tricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,4-diol
CID 130033714
3,6-dimethyl-9-(2,3,4-trifluorophenyl)carbazole
CID 146656308
(1S,7R)-4-naphthalen-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90761301
2-cyclopent-2-en-1-yl-3,4-difluoroaniline
CID 15853420
4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68546428
1-(2,3,4-trifluorophenyl)piperazine;hydrochloride
CID 90330803
3-propan-2-yl-2-(2,3,4-trifluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922695

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 90887319) is (1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccc(F)c(F)c1F)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is DEHDEJZYBBOSOQ-OCAPTIKFSA-N. The full InChI is InChI=1S/C16H12F3NO2/c17-9-5-6-10(14(19)13(9)18)20-15(21)11-7-1-2-8(4-3-7)12(11)16(20)22/h1-2,5-8,21-22H,3-4H2/t7-,8+.
What are the key properties of (1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 307.27 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90887319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).