1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

C18H15F3O3 — CID 68769341

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15F3O3/c19-18(20,21)14-5-1-12(2-6-14)3-7-15(22)13-4-8-16-17(11-13)24-10-9-23-16/h1-2,4-6,8,11H,3,7,9-10H2
InChIKeyDITFUNCLFOBJIK-UHFFFAOYSA-N
MW336.31 g/mol
LogP4.29
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 68769341) has the molecular formula C18H15F3O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID68769341
Molecular FormulaC18H15F3O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15F3O3/c19-18(20,21)14-5-1-12(2-6-14)3-7-15(22)13-4-8-16-17(11-13)24-10-9-23-16/h1-2,4-6,8,11H,3,7,9-10H2
InChIKeyDITFUNCLFOBJIK-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylpropan-1-one
CID 105094185
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 171976461
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 55969709
1-(4-aminophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 159232432
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526011
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 46516392
1-(3-fluoro-4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 53415618
1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68768215

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 68769341) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is O=C(CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is DITFUNCLFOBJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O3/c19-18(20,21)14-5-1-12(2-6-14)3-7-15(22)13-4-8-16-17(11-13)24-10-9-23-16/h1-2,4-6,8,11H,3,7,9-10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 336.31 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 68769341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).