6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one

C10H12F3NOS — CID 164670421

IUPAC6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one
SMILESCC(CCC(=O)c1nccs1)CC(F)(F)F
InChIInChI=1S/C10H12F3NOS/c1-7(6-10(11,12)13)2-3-8(15)9-14-4-5-16-9/h4-5,7H,2-3,6H2,1H3
InChIKeyPHLPMMACVGLPPV-UHFFFAOYSA-N
MW251.27 g/mol
LogP3.69
Rot. Bonds5

About 6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one

6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one (PubChem CID 164670421) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one.

Molecular Properties

Compound Name6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one
PubChem CID164670421
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one
SMILESCC(CCC(=O)c1nccs1)CC(F)(F)F
InChIInChI=1S/C10H12F3NOS/c1-7(6-10(11,12)13)2-3-8(15)9-14-4-5-16-9/h4-5,7H,2-3,6H2,1H3
InChIKeyPHLPMMACVGLPPV-UHFFFAOYSA-N
XLogP3.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one?
The IUPAC name of 6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one (CID 164670421) is 6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one.
What is the SMILES notation for 6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one?
The canonical SMILES for 6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one is CC(CCC(=O)c1nccs1)CC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one?
The InChIKey is PHLPMMACVGLPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-7(6-10(11,12)13)2-3-8(15)9-14-4-5-16-9/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one?
6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one has a molecular weight of 251.27 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-4-methyl-1-(1,3-thiazol-2-yl)hexan-1-one is sourced from PubChem (CID 164670421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).