7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide

C18H17F4NO3 — CID 143663593

IUPAC7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide
SMILESCNC(C)=O.Fc1cc2c(c(-c3ccccc3C(F)(F)F)c1)OCCO2
InChIInChI=1S/C15H10F4O2.C3H7NO/c16-9-7-11(14-13(8-9)20-5-6-21-14)10-3-1-2-4-12(10)15(17,18)19;1-3(5)4-2/h1-4,7-8H,5-6H2;1-2H3,(H,4,5)
InChIKeyIKZGIPWXRRZHSA-UHFFFAOYSA-N
MW371.33 g/mol
LogP4.03
Rot. Bonds1

About 7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide

7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide (PubChem CID 143663593) has the molecular formula C18H17F4NO3 and a molecular weight of 371.33 g/mol. Its IUPAC name is 7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide.

Molecular Properties

Compound Name7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide
PubChem CID143663593
Molecular FormulaC18H17F4NO3
Molecular Weight371.33 g/mol
Exact Mass371.11
IUPAC Name7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide
SMILESCNC(C)=O.Fc1cc2c(c(-c3ccccc3C(F)(F)F)c1)OCCO2
InChIInChI=1S/C15H10F4O2.C3H7NO/c16-9-7-11(14-13(8-9)20-5-6-21-14)10-3-1-2-4-12(10)15(17,18)19;1-3(5)4-2/h1-4,7-8H,5-6H2;1-2H3,(H,4,5)
InChIKeyIKZGIPWXRRZHSA-UHFFFAOYSA-N
XLogP4.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide?
The IUPAC name of 7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide (CID 143663593) is 7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide.
What is the SMILES notation for 7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide?
The canonical SMILES for 7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide is CNC(C)=O.Fc1cc2c(c(-c3ccccc3C(F)(F)F)c1)OCCO2.
What is the InChIKey of 7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide?
The InChIKey is IKZGIPWXRRZHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O2.C3H7NO/c16-9-7-11(14-13(8-9)20-5-6-21-14)10-3-1-2-4-12(10)15(17,18)19;1-3(5)4-2/h1-4,7-8H,5-6H2;1-2H3,(H,4,5).
What are the key properties of 7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide?
7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide has a molecular weight of 371.33 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide is sourced from PubChem (CID 143663593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).