3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine

C20H18F3NO — CID 102498128

IUPAC3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine
SMILESFC(F)(F)c1ccc2c(c1)N1CCCC1(/C=C/c1ccccc1)OC2
InChIInChI=1S/C20H18F3NO/c21-20(22,23)17-8-7-16-14-25-19(10-4-12-24(19)18(16)13-17)11-9-15-5-2-1-3-6-15/h1-3,5-9,11,13H,4,10,12,14H2/b11-9+
InChIKeyJDVHSNGOTCSYRY-PKNBQFBNSA-N
MW345.36 g/mol
LogP5.25
Rot. Bonds2

About 3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine

3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine (PubChem CID 102498128) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is 3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine.

Molecular Properties

Compound Name3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine
PubChem CID102498128
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine
SMILESFC(F)(F)c1ccc2c(c1)N1CCCC1(/C=C/c1ccccc1)OC2
InChIInChI=1S/C20H18F3NO/c21-20(22,23)17-8-7-16-14-25-19(10-4-12-24(19)18(16)13-17)11-9-15-5-2-1-3-6-15/h1-3,5-9,11,13H,4,10,12,14H2/b11-9+
InChIKeyJDVHSNGOTCSYRY-PKNBQFBNSA-N
XLogP5.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.36
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine?
The IUPAC name of 3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine (CID 102498128) is 3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine.
What is the SMILES notation for 3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine?
The canonical SMILES for 3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine is FC(F)(F)c1ccc2c(c1)N1CCCC1(/C=C/c1ccccc1)OC2.
What is the InChIKey of 3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine?
The InChIKey is JDVHSNGOTCSYRY-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H18F3NO/c21-20(22,23)17-8-7-16-14-25-19(10-4-12-24(19)18(16)13-17)11-9-15-5-2-1-3-6-15/h1-3,5-9,11,13H,4,10,12,14H2/b11-9+.
What are the key properties of 3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine?
3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine has a molecular weight of 345.36 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(E)-2-phenylethenyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine is sourced from PubChem (CID 102498128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).