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

C18H14ClF3N2O — CID 90795051

IUPAC9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESOc1c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)cc2c2n1CCNC2
InChIInChI=1S/C18H14ClF3N2O/c19-12-3-1-10(2-4-12)11-7-13-15-9-23-5-6-24(15)17(25)16(13)14(8-11)18(20,21)22/h1-4,7-8,23,25H,5-6,9H2
InChIKeyPYVXEKJTISRIRG-UHFFFAOYSA-N
MW366.77 g/mol
LogP4.79
Rot. Bonds1

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

9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (PubChem CID 90795051) has the molecular formula C18H14ClF3N2O and a molecular weight of 366.77 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.

Molecular Properties

Compound Name9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
PubChem CID90795051
Molecular FormulaC18H14ClF3N2O
Molecular Weight366.77 g/mol
Exact Mass366.07
IUPAC Name9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESOc1c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)cc2c2n1CCNC2
InChIInChI=1S/C18H14ClF3N2O/c19-12-3-1-10(2-4-12)11-7-13-15-9-23-5-6-24(15)17(25)16(13)14(8-11)18(20,21)22/h1-4,7-8,23,25H,5-6,9H2
InChIKeyPYVXEKJTISRIRG-UHFFFAOYSA-N
XLogP4.79
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-Fluoro-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90697577
7-Chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol
CID 90700186
9-Ethenyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90720398
(1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90723862
(1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90731220
9-(2-Methylprop-1-enyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90737444
(1R)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90743796
9-Cyclopentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90746592
9-Phenyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90769493
9-(1-Methylcyclopropyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90774260
(3R)-3-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90780220
9-Chloro-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90800682

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The IUPAC name of 9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (CID 90795051) is 9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.
What is the SMILES notation for 9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The canonical SMILES for 9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is Oc1c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)cc2c2n1CCNC2.
What is the InChIKey of 9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The InChIKey is PYVXEKJTISRIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O/c19-12-3-1-10(2-4-12)11-7-13-15-9-23-5-6-24(15)17(25)16(13)14(8-11)18(20,21)22/h1-4,7-8,23,25H,5-6,9H2.
What are the key properties of 9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol has a molecular weight of 366.77 g/mol, XLogP of 4.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is sourced from PubChem (CID 90795051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).