2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane

C15H24F6O2 — CID 155718094

IUPAC2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane
SMILESCC.CC.CC.FC(F)(F)C1(C(F)(F)F)OC2=C(CCC=C2)O1
InChIInChI=1S/C9H6F6O2.3C2H6/c10-8(11,12)7(9(13,14)15)16-5-3-1-2-4-6(5)17-7;3*1-2/h1,3H,2,4H2;3*1-2H3
InChIKeyRXSFVJRGWOJAKT-UHFFFAOYSA-N
MW350.34 g/mol
LogP6.49
Rot. Bonds

About 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane

2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane (PubChem CID 155718094) has the molecular formula C15H24F6O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane.

Molecular Properties

Compound Name2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane
PubChem CID155718094
Molecular FormulaC15H24F6O2
Molecular Weight350.34 g/mol
Exact Mass350.17
IUPAC Name2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane
SMILESCC.CC.CC.FC(F)(F)C1(C(F)(F)F)OC2=C(CCC=C2)O1
InChIInChI=1S/C9H6F6O2.3C2H6/c10-8(11,12)7(9(13,14)15)16-5-3-1-2-4-6(5)17-7;3*1-2/h1,3H,2,4H2;3*1-2H3
InChIKeyRXSFVJRGWOJAKT-UHFFFAOYSA-N
XLogP6.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane?
The IUPAC name of 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane (CID 155718094) is 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane.
What is the SMILES notation for 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane?
The canonical SMILES for 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane is CC.CC.CC.FC(F)(F)C1(C(F)(F)F)OC2=C(CCC=C2)O1.
What is the InChIKey of 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane?
The InChIKey is RXSFVJRGWOJAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O2.3C2H6/c10-8(11,12)7(9(13,14)15)16-5-3-1-2-4-6(5)17-7;3*1-2/h1,3H,2,4H2;3*1-2H3.
What are the key properties of 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane?
2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane has a molecular weight of 350.34 g/mol, XLogP of 6.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole;ethane is sourced from PubChem (CID 155718094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).