1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one

C11H8F3NO2S — CID 91418840

IUPAC1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one
SMILESCOc1cccc2sc(CC(=O)C(F)(F)F)nc12
InChIInChI=1S/C11H8F3NO2S/c1-17-6-3-2-4-7-10(6)15-9(18-7)5-8(16)11(12,13)14/h2-4H,5H2,1H3
InChIKeyCMFXZSPUSHDIDW-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.98
Rot. Bonds3

About 1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one

1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one (PubChem CID 91418840) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one
PubChem CID91418840
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Name1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one
SMILESCOc1cccc2sc(CC(=O)C(F)(F)F)nc12
InChIInChI=1S/C11H8F3NO2S/c1-17-6-3-2-4-7-10(6)15-9(18-7)5-8(16)11(12,13)14/h2-4H,5H2,1H3
InChIKeyCMFXZSPUSHDIDW-UHFFFAOYSA-N
XLogP2.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one (CID 91418840) is 1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one is COc1cccc2sc(CC(=O)C(F)(F)F)nc12.
What is the InChIKey of 1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one?
The InChIKey is CMFXZSPUSHDIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c1-17-6-3-2-4-7-10(6)15-9(18-7)5-8(16)11(12,13)14/h2-4H,5H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one?
1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one has a molecular weight of 275.25 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-one is sourced from PubChem (CID 91418840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).