6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C14H17F3N2O — CID 126565926

IUPAC6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CC2OCCN(c3ccc(C(F)(F)F)cc3)C2C1
InChIInChI=1S/C14H17F3N2O/c1-18-8-12-13(9-18)20-7-6-19(12)11-4-2-10(3-5-11)14(15,16)17/h2-5,12-13H,6-9H2,1H3
InChIKeySUEBWABAXKILKY-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.22
Rot. Bonds1

About 6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 126565926) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID126565926
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CC2OCCN(c3ccc(C(F)(F)F)cc3)C2C1
InChIInChI=1S/C14H17F3N2O/c1-18-8-12-13(9-18)20-7-6-19(12)11-4-2-10(3-5-11)14(15,16)17/h2-5,12-13H,6-9H2,1H3
InChIKeySUEBWABAXKILKY-UHFFFAOYSA-N
XLogP2.22
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 126565926) is 6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CC2OCCN(c3ccc(C(F)(F)F)cc3)C2C1.
What is the InChIKey of 6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is SUEBWABAXKILKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-18-8-12-13(9-18)20-7-6-19(12)11-4-2-10(3-5-11)14(15,16)17/h2-5,12-13H,6-9H2,1H3.
What are the key properties of 6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 286.30 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[4-(trifluoromethyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 126565926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).