(1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C15H10F3NO2 — CID 91428014

IUPAC(1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cc(F)c(F)cc1F)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H10F3NO2/c16-8-4-10(18)11(5-9(8)17)19-14(20)12-6-1-2-7(3-6)13(12)15(19)21/h1-2,4-7,20-21H,3H2/t6-,7+
InChIKeyAADXOFNBHPXPSA-KNVOCYPGSA-N
MW293.24 g/mol
LogP3.45
Rot. Bonds1

About (1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91428014) has the molecular formula C15H10F3NO2 and a molecular weight of 293.24 g/mol. Its IUPAC name is (1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91428014
Molecular FormulaC15H10F3NO2
Molecular Weight293.24 g/mol
Exact Mass293.07
IUPAC Name(1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cc(F)c(F)cc1F)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H10F3NO2/c16-8-4-10(18)11(5-9(8)17)19-14(20)12-6-1-2-7(3-6)13(12)15(19)21/h1-2,4-7,20-21H,3H2/t6-,7+
InChIKeyAADXOFNBHPXPSA-KNVOCYPGSA-N
XLogP3.45
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
3-(Fluoromethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol
CID 53787699
1-(2,3-Difluorophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53796365
1-(2,6-Difluorophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53946221
3-(Fluoromethyl)-1-(4-fluorophenyl)pyrrole-2,5-diol
CID 53949266
3-(Fluoromethyl)-1-(2-fluoro-5-methylphenyl)pyrrole-2,5-diol
CID 54025942
1-(2,4-Difluorophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 54067064
(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
4-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile
CID 54145789
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91428014) is (1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1cc(F)c(F)cc1F)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is AADXOFNBHPXPSA-KNVOCYPGSA-N. The full InChI is InChI=1S/C15H10F3NO2/c16-8-4-10(18)11(5-9(8)17)19-14(20)12-6-1-2-7(3-6)13(12)15(19)21/h1-2,4-7,20-21H,3H2/t6-,7+.
What are the key properties of (1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 293.24 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(2,4,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91428014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).