6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine

C17H13F3O2 — CID 172650766

IUPAC6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
SMILESC=Cc1ccc(-c2ccc3c(c2)OCCO3)cc1C(F)(F)F
InChIInChI=1S/C17H13F3O2/c1-2-11-3-4-12(9-14(11)17(18,19)20)13-5-6-15-16(10-13)22-8-7-21-15/h2-6,9-10H,1,7-8H2
InChIKeyDTLIIQMPPSEBRT-UHFFFAOYSA-N
MW306.28 g/mol
LogP4.79
Rot. Bonds2

About 6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine

6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 172650766) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is 6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID172650766
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
SMILESC=Cc1ccc(-c2ccc3c(c2)OCCO3)cc1C(F)(F)F
InChIInChI=1S/C17H13F3O2/c1-2-11-3-4-12(9-14(11)17(18,19)20)13-5-6-15-16(10-13)22-8-7-21-15/h2-6,9-10H,1,7-8H2
InChIKeyDTLIIQMPPSEBRT-UHFFFAOYSA-N
XLogP4.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
6-(3-ethenyl-5-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 172650802
5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diol
CID 102219638
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 91872129
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrimidine
CID 178015706
[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]methanol
CID 50965548
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 76617229
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 72837194
(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol
CID 171263046
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977921

Frequently Asked Questions

What is the IUPAC name of 6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine (CID 172650766) is 6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine is C=Cc1ccc(-c2ccc3c(c2)OCCO3)cc1C(F)(F)F.
What is the InChIKey of 6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DTLIIQMPPSEBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-2-11-3-4-12(9-14(11)17(18,19)20)13-5-6-15-16(10-13)22-8-7-21-15/h2-6,9-10H,1,7-8H2.
What are the key properties of 6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 306.28 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethenyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 172650766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).