2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one

C18H15F3O3 — CID 170757289

IUPAC2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one
SMILESCc1cc2c(c(-c3ccc(C(F)(F)F)cc3)c1)C(=O)OC(C)(C)O2
InChIInChI=1S/C18H15F3O3/c1-10-8-13(11-4-6-12(7-5-11)18(19,20)21)15-14(9-10)23-17(2,3)24-16(15)22/h4-9H,1-3H3
InChIKeyLLUKSJWXSUHINF-UHFFFAOYSA-N
MW336.31 g/mol
LogP4.97
Rot. Bonds1

About 2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one

2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one (PubChem CID 170757289) has the molecular formula C18H15F3O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one
PubChem CID170757289
Molecular FormulaC18H15F3O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one
SMILESCc1cc2c(c(-c3ccc(C(F)(F)F)cc3)c1)C(=O)OC(C)(C)O2
InChIInChI=1S/C18H15F3O3/c1-10-8-13(11-4-6-12(7-5-11)18(19,20)21)15-14(9-10)23-17(2,3)24-16(15)22/h4-9H,1-3H3
InChIKeyLLUKSJWXSUHINF-UHFFFAOYSA-N
XLogP4.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one?
The IUPAC name of 2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one (CID 170757289) is 2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one.
What is the SMILES notation for 2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one?
The canonical SMILES for 2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one is Cc1cc2c(c(-c3ccc(C(F)(F)F)cc3)c1)C(=O)OC(C)(C)O2.
What is the InChIKey of 2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one?
The InChIKey is LLUKSJWXSUHINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O3/c1-10-8-13(11-4-6-12(7-5-11)18(19,20)21)15-14(9-10)23-17(2,3)24-16(15)22/h4-9H,1-3H3.
What are the key properties of 2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one?
2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one has a molecular weight of 336.31 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-1,3-benzodioxin-4-one is sourced from PubChem (CID 170757289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).