4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C15H13F3N2O2 — CID 91193821

IUPAC4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1CCC2N1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)7-2-1-3-8(6-7)20-13(21)11-9-4-5-10(19-9)12(11)14(20)22/h1-3,6,9-10,19,21-22H,4-5H2
InChIKeyCPIVGMRUTDUERU-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.39
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 91193821) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID91193821
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1CCC2N1
InChIInChI=1S/C15H13F3N2O2/c16-15(17,18)7-2-1-3-8(6-7)20-13(21)11-9-4-5-10(19-9)12(11)14(20)22/h1-3,6,9-10,19,21-22H,4-5H2
InChIKeyCPIVGMRUTDUERU-UHFFFAOYSA-N
XLogP3.39
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 91193821) is 4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)C1CCC2N1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is CPIVGMRUTDUERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c16-15(17,18)7-2-1-3-8(6-7)20-13(21)11-9-4-5-10(19-9)12(11)14(20)22/h1-3,6,9-10,19,21-22H,4-5H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 310.28 g/mol, XLogP of 3.39, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 91193821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).