3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine

C21H17F6NO — CID 102498131

IUPAC3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine
SMILESFC(F)(F)c1cc(/C=C/C23CCCN2c2ccccc2CO3)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6NO/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)6-8-19-7-3-9-28(19)18-5-2-1-4-15(18)13-29-19/h1-2,4-6,8,10-12H,3,7,9,13H2/b8-6+
InChIKeyDDIAQAHSQXBPDS-SOFGYWHQSA-N
MW413.36 g/mol
LogP6.26
Rot. Bonds2

About 3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine

3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine (PubChem CID 102498131) has the molecular formula C21H17F6NO and a molecular weight of 413.36 g/mol. Its IUPAC name is 3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine.

Molecular Properties

Compound Name3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine
PubChem CID102498131
Molecular FormulaC21H17F6NO
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC Name3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine
SMILESFC(F)(F)c1cc(/C=C/C23CCCN2c2ccccc2CO3)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6NO/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)6-8-19-7-3-9-28(19)18-5-2-1-4-15(18)13-29-19/h1-2,4-6,8,10-12H,3,7,9,13H2/b8-6+
InChIKeyDDIAQAHSQXBPDS-SOFGYWHQSA-N
XLogP6.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine?
The IUPAC name of 3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine (CID 102498131) is 3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine.
What is the SMILES notation for 3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine?
The canonical SMILES for 3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine is FC(F)(F)c1cc(/C=C/C23CCCN2c2ccccc2CO3)cc(C(F)(F)F)c1.
What is the InChIKey of 3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine?
The InChIKey is DDIAQAHSQXBPDS-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H17F6NO/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)6-8-19-7-3-9-28(19)18-5-2-1-4-15(18)13-29-19/h1-2,4-6,8,10-12H,3,7,9,13H2/b8-6+.
What are the key properties of 3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine?
3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine has a molecular weight of 413.36 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,2,3,5-tetrahydropyrrolo[1,2-a][3,1]benzoxazine is sourced from PubChem (CID 102498131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).