4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol

C18H20F3N5O — CID 134788202

IUPAC4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2ccnc(N3CC4CCC(C3)N4CC(F)(F)F)n2)cc1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)11-26-13-3-4-14(26)10-25(9-13)17-22-8-7-16(24-17)23-12-1-5-15(27)6-2-12/h1-2,5-8,13-14,27H,3-4,9-11H2,(H,22,23,24)
InChIKeyXJEXOXXHOVTOOX-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.14
Rot. Bonds4

About 4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol

4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol (PubChem CID 134788202) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol
PubChem CID134788202
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2ccnc(N3CC4CCC(C3)N4CC(F)(F)F)n2)cc1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)11-26-13-3-4-14(26)10-25(9-13)17-22-8-7-16(24-17)23-12-1-5-15(27)6-2-12/h1-2,5-8,13-14,27H,3-4,9-11H2,(H,22,23,24)
InChIKeyXJEXOXXHOVTOOX-UHFFFAOYSA-N
XLogP3.14
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol (CID 134788202) is 4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol is Oc1ccc(Nc2ccnc(N3CC4CCC(C3)N4CC(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol?
The InChIKey is XJEXOXXHOVTOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O/c19-18(20,21)11-26-13-3-4-14(26)10-25(9-13)17-22-8-7-16(24-17)23-12-1-5-15(27)6-2-12/h1-2,5-8,13-14,27H,3-4,9-11H2,(H,22,23,24).
What are the key properties of 4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol?
4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol has a molecular weight of 379.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 134788202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).