1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one

C18H13F5N2OS — CID 148820930

IUPAC1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(F)(F)c1cc(CC(=O)Cc2ccc3nnsc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F5N2OS/c1-17(19,20)12-4-11(5-13(9-12)18(21,22)23)7-14(26)6-10-2-3-15-16(8-10)27-25-24-15/h2-5,8-9H,6-7H2,1H3
InChIKeyORTQKWJDVRKOQH-UHFFFAOYSA-N
MW400.37 g/mol
LogP5.18
Rot. Bonds5

About 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one

1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 148820930) has the molecular formula C18H13F5N2OS and a molecular weight of 400.37 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one
PubChem CID148820930
Molecular FormulaC18H13F5N2OS
Molecular Weight400.37 g/mol
Exact Mass400.07
IUPAC Name1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(F)(F)c1cc(CC(=O)Cc2ccc3nnsc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F5N2OS/c1-17(19,20)12-4-11(5-13(9-12)18(21,22)23)7-14(26)6-10-2-3-15-16(8-10)27-25-24-15/h2-5,8-9H,6-7H2,1H3
InChIKeyORTQKWJDVRKOQH-UHFFFAOYSA-N
XLogP5.18
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one (CID 148820930) is 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one is CC(F)(F)c1cc(CC(=O)Cc2ccc3nnsc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is ORTQKWJDVRKOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2OS/c1-17(19,20)12-4-11(5-13(9-12)18(21,22)23)7-14(26)6-10-2-3-15-16(8-10)27-25-24-15/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 400.37 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-6-yl)-3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 148820930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).