4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one

C19H16F3NOS — CID 164677339

IUPAC4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one
SMILESO=C(CCC(CC(F)(F)F)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H16F3NOS/c20-19(21,22)12-14(10-11-16(24)13-6-2-1-3-7-13)18-23-15-8-4-5-9-17(15)25-18/h1-9,14H,10-12H2
InChIKeyFRANNDCLEHWCIE-UHFFFAOYSA-N
MW363.40 g/mol
LogP6.00
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one

4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one (PubChem CID 164677339) has the molecular formula C19H16F3NOS and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one
PubChem CID164677339
Molecular FormulaC19H16F3NOS
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one
SMILESO=C(CCC(CC(F)(F)F)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C19H16F3NOS/c20-19(21,22)12-14(10-11-16(24)13-6-2-1-3-7-13)18-23-15-8-4-5-9-17(15)25-18/h1-9,14H,10-12H2
InChIKeyFRANNDCLEHWCIE-UHFFFAOYSA-N
XLogP6.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.40
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one (CID 164677339) is 4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one is O=C(CCC(CC(F)(F)F)c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one?
The InChIKey is FRANNDCLEHWCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NOS/c20-19(21,22)12-14(10-11-16(24)13-6-2-1-3-7-13)18-23-15-8-4-5-9-17(15)25-18/h1-9,14H,10-12H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one?
4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one has a molecular weight of 363.40 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-6,6,6-trifluoro-1-phenylhexan-1-one is sourced from PubChem (CID 164677339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).