1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one

C18H24F3NOS — CID 4160928

IUPAC1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCSC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3NOS/c1-2-3-4-5-6-10-16(23)22-11-12-24-17(22)14-8-7-9-15(13-14)18(19,20)21/h7-9,13,17H,2-6,10-12H2,1H3
InChIKeyTWEBJJSTQFPSEO-UHFFFAOYSA-N
MW359.46 g/mol
LogP5.64
Rot. Bonds7

About 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one

1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one (PubChem CID 4160928) has the molecular formula C18H24F3NOS and a molecular weight of 359.46 g/mol. Its IUPAC name is 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one.

Molecular Properties

Compound Name1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one
PubChem CID4160928
Molecular FormulaC18H24F3NOS
Molecular Weight359.46 g/mol
Exact Mass359.15
IUPAC Name1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCSC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H24F3NOS/c1-2-3-4-5-6-10-16(23)22-11-12-24-17(22)14-8-7-9-15(13-14)18(19,20)21/h7-9,13,17H,2-6,10-12H2,1H3
InChIKeyTWEBJJSTQFPSEO-UHFFFAOYSA-N
XLogP5.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one
CID 42665401
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]octan-1-one
CID 4163378
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]nonan-1-one
CID 5237084
cyclopropyl-[(2S)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 7364657
2-phenylmethoxy-1-[(2S)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]ethanone
CID 7288367
[3-(trifluoromethyl)phenyl]-[(2R)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 7398446
1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one
CID 7301739
1-[(2R)-2-(4-tert-butylphenyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7415161
(4-tert-butylphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 5086783
(3-methoxyphenyl)-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 4080267
N-(2-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4101158
(2S)-N-(4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 7419036

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one?
The IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one (CID 4160928) is 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one.
What is the SMILES notation for 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one?
The canonical SMILES for 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one is CCCCCCCC(=O)N1CCSC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one?
The InChIKey is TWEBJJSTQFPSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NOS/c1-2-3-4-5-6-10-16(23)22-11-12-24-17(22)14-8-7-9-15(13-14)18(19,20)21/h7-9,13,17H,2-6,10-12H2,1H3.
What are the key properties of 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one?
1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one has a molecular weight of 359.46 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one is sourced from PubChem (CID 4160928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).