3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one

C11H12F3NOS — CID 106784125

IUPAC3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one
SMILESO=C1CCCCC(c2cnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H12F3NOS/c12-11(13,14)10-15-6-9(17-10)7-3-1-2-4-8(16)5-7/h6-7H,1-5H2
InChIKeyODZGLALFPGKVAA-UHFFFAOYSA-N
MW263.28 g/mol
LogP3.78
Rot. Bonds1

About 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one

3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one (PubChem CID 106784125) has the molecular formula C11H12F3NOS and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one
PubChem CID106784125
Molecular FormulaC11H12F3NOS
Molecular Weight263.28 g/mol
Exact Mass263.06
IUPAC Name3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one
SMILESO=C1CCCCC(c2cnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H12F3NOS/c12-11(13,14)10-15-6-9(17-10)7-3-1-2-4-8(16)5-7/h6-7H,1-5H2
InChIKeyODZGLALFPGKVAA-UHFFFAOYSA-N
XLogP3.78
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one?
The IUPAC name of 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one (CID 106784125) is 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one.
What is the SMILES notation for 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one?
The canonical SMILES for 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one is O=C1CCCCC(c2cnc(C(F)(F)F)s2)C1.
What is the InChIKey of 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one?
The InChIKey is ODZGLALFPGKVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS/c12-11(13,14)10-15-6-9(17-10)7-3-1-2-4-8(16)5-7/h6-7H,1-5H2.
What are the key properties of 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one?
3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one has a molecular weight of 263.28 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one is sourced from PubChem (CID 106784125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).