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

C9H6F6O2 — CID 155718095

IUPAC2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole
SMILESFC(F)(F)C1(C(F)(F)F)OC2=C(CCC=C2)O1
InChIInChI=1S/C9H6F6O2/c10-8(11,12)7(9(13,14)15)16-5-3-1-2-4-6(5)17-7/h1,3H,2,4H2
InChIKeyFJLUTQHKWLVKAL-UHFFFAOYSA-N
MW260.13 g/mol
LogP3.42
Rot. Bonds

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

2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole (PubChem CID 155718095) has the molecular formula C9H6F6O2 and a molecular weight of 260.13 g/mol. Its IUPAC name is 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole
PubChem CID155718095
Molecular FormulaC9H6F6O2
Molecular Weight260.13 g/mol
Exact Mass260.03
IUPAC Name2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole
SMILESFC(F)(F)C1(C(F)(F)F)OC2=C(CCC=C2)O1
InChIInChI=1S/C9H6F6O2/c10-8(11,12)7(9(13,14)15)16-5-3-1-2-4-6(5)17-7/h1,3H,2,4H2
InChIKeyFJLUTQHKWLVKAL-UHFFFAOYSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 53.42
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?
The IUPAC name of 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole (CID 155718095) is 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole.
What is the SMILES notation for 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole?
The canonical SMILES for 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole is 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?
The InChIKey is FJLUTQHKWLVKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O2/c10-8(11,12)7(9(13,14)15)16-5-3-1-2-4-6(5)17-7/h1,3H,2,4H2.
What are the key properties of 2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole?
2,2-bis(trifluoromethyl)-4,5-dihydro-1,3-benzodioxole has a molecular weight of 260.13 g/mol, XLogP of 3.42, 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 is sourced from PubChem (CID 155718095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).