2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C22H14F6O3 — CID 46179560

IUPAC2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(-c2ccccc2-c2ccc3c(c2)OCO3)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H14F6O3/c23-21(24,25)20(29,22(26,27)28)15-8-5-13(6-9-15)16-3-1-2-4-17(16)14-7-10-18-19(11-14)31-12-30-18/h1-11,29H,12H2
InChIKeyNUAQFNYWEIBQRX-UHFFFAOYSA-N
MW440.34 g/mol
LogP6.06
Rot. Bonds3

About 2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 46179560) has the molecular formula C22H14F6O3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID46179560
Molecular FormulaC22H14F6O3
Molecular Weight440.34 g/mol
Exact Mass440.08
IUPAC Name2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(-c2ccccc2-c2ccc3c(c2)OCO3)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H14F6O3/c23-21(24,25)20(29,22(26,27)28)15-8-5-13(6-9-15)16-3-1-2-4-17(16)14-7-10-18-19(11-14)31-12-30-18/h1-11,29H,12H2
InChIKeyNUAQFNYWEIBQRX-UHFFFAOYSA-N
XLogP6.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 46179560) is 2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(-c2ccccc2-c2ccc3c(c2)OCO3)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NUAQFNYWEIBQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6O3/c23-21(24,25)20(29,22(26,27)28)15-8-5-13(6-9-15)16-3-1-2-4-17(16)14-7-10-18-19(11-14)31-12-30-18/h1-11,29H,12H2.
What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 440.34 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 46179560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).