9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol

C20H16F6N2O2 — CID 90866292

IUPAC9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCc1cc(OC(F)(F)F)ccc1-c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3
InChIInChI=1S/C20H16F6N2O2/c1-10-6-12(30-20(24,25)26)2-3-13(10)11-7-14-16-9-27-4-5-28(16)18(29)17(14)15(8-11)19(21,22)23/h2-3,6-8,27,29H,4-5,9H2,1H3
InChIKeySMKWWBJRMRLHRT-UHFFFAOYSA-N
MW430.35 g/mol
LogP5.34
Rot. Bonds2

About 9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol

9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (PubChem CID 90866292) has the molecular formula C20H16F6N2O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.

Molecular Properties

Compound Name9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
PubChem CID90866292
Molecular FormulaC20H16F6N2O2
Molecular Weight430.35 g/mol
Exact Mass430.11
IUPAC Name9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCc1cc(OC(F)(F)F)ccc1-c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3
InChIInChI=1S/C20H16F6N2O2/c1-10-6-12(30-20(24,25)26)2-3-13(10)11-7-14-16-9-27-4-5-28(16)18(29)17(14)15(8-11)19(21,22)23/h2-3,6-8,27,29H,4-5,9H2,1H3
InChIKeySMKWWBJRMRLHRT-UHFFFAOYSA-N
XLogP5.34
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The IUPAC name of 9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (CID 90866292) is 9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.
What is the SMILES notation for 9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The canonical SMILES for 9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is Cc1cc(OC(F)(F)F)ccc1-c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3.
What is the InChIKey of 9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The InChIKey is SMKWWBJRMRLHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O2/c1-10-6-12(30-20(24,25)26)2-3-13(10)11-7-14-16-9-27-4-5-28(16)18(29)17(14)15(8-11)19(21,22)23/h2-3,6-8,27,29H,4-5,9H2,1H3.
What are the key properties of 9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol has a molecular weight of 430.35 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-methyl-4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is sourced from PubChem (CID 90866292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).