4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile

C21H20F3N3O — CID 133362920

IUPAC4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC3OCCN(Cc4ccccc4)C3C2)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O/c22-21(23,24)17-10-16(11-25)6-7-18(17)27-13-19-20(14-27)28-9-8-26(19)12-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,12-14H2
InChIKeyVBMVOUOYRYYSEF-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.67
Rot. Bonds3

About 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile

4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 133362920) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID133362920
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC3OCCN(Cc4ccccc4)C3C2)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O/c22-21(23,24)17-10-16(11-25)6-7-18(17)27-13-19-20(14-27)28-9-8-26(19)12-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,12-14H2
InChIKeyVBMVOUOYRYYSEF-UHFFFAOYSA-N
XLogP3.67
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile (CID 133362920) is 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CC3OCCN(Cc4ccccc4)C3C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is VBMVOUOYRYYSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O/c22-21(23,24)17-10-16(11-25)6-7-18(17)27-13-19-20(14-27)28-9-8-26(19)12-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,12-14H2.
What are the key properties of 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile?
4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 387.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133362920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).