1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

C19H15F3O3S — CID 78324456

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCS2
InChIInChI=1S/C19H15F3O3S/c20-19(21,22)14-4-2-1-3-13(14)16(24)7-6-15(23)12-5-8-18-17(11-12)25-9-10-26-18/h1-5,8,11H,6-7,9-10H2
InChIKeyXKUHKCPXTGMJOZ-UHFFFAOYSA-N
MW380.39 g/mol
LogP5.04
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 78324456) has the molecular formula C19H15F3O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID78324456
Molecular FormulaC19H15F3O3S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCS2
InChIInChI=1S/C19H15F3O3S/c20-19(21,22)14-4-2-1-3-13(14)16(24)7-6-15(23)12-5-8-18-17(11-12)25-9-10-26-18/h1-5,8,11H,6-7,9-10H2
InChIKeyXKUHKCPXTGMJOZ-UHFFFAOYSA-N
XLogP5.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78324457
1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione
CID 162261485
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 178137053
tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 159706390
1-(2,2,3,3-tetrafluoro-4H-thiochromen-6-yl)-4-[2-(trifluoromethyl)phenyl]pent-4-en-1-one
CID 139563028
1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323532
2,3-dihydro-1-benzofuran-5-yl-[2-(trifluoromethyl)phenyl]methanone
CID 43338491
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137267
2-(2,3-dihydro-1,4-benzoxathiine-7-carbonylamino)acetic acid
CID 170963194
3-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 114973258
1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 163204392
1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323206

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (CID 78324456) is 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCS2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is XKUHKCPXTGMJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3S/c20-19(21,22)14-4-2-1-3-13(14)16(24)7-6-15(23)12-5-8-18-17(11-12)25-9-10-26-18/h1-5,8,11H,6-7,9-10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 380.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 78324456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).