3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione

C11H8F3NO3S — CID 70101920

IUPAC3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1CN(Cc2cccc(OC(F)(F)F)c2)C(=O)S1
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)18-8-3-1-2-7(4-8)5-15-6-9(16)19-10(15)17/h1-4H,5-6H2
InChIKeyRPKSEDXTHZQIDO-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.78
Rot. Bonds3

About 3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione

3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 70101920) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is 3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID70101920
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Name3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
SMILESO=C1CN(Cc2cccc(OC(F)(F)F)c2)C(=O)S1
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)18-8-3-1-2-7(4-8)5-15-6-9(16)19-10(15)17/h1-4H,5-6H2
InChIKeyRPKSEDXTHZQIDO-UHFFFAOYSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134805763
2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 517906
2,4-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole
CID 152523745
4-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
CID 70784652
1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 74229094
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
(8aR)-2-[(4-methoxyphenyl)methyl]-7-[[3-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368633
7-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75515100
2-[(3-methoxyphenyl)methyl]-5-(trifluoromethoxy)-3H-isoindol-1-imine;hydrobromide
CID 139940385
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal
CID 64666640

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione (CID 70101920) is 3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione is O=C1CN(Cc2cccc(OC(F)(F)F)c2)C(=O)S1.
What is the InChIKey of 3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is RPKSEDXTHZQIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c12-11(13,14)18-8-3-1-2-7(4-8)5-15-6-9(16)19-10(15)17/h1-4H,5-6H2.
What are the key properties of 3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione?
3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 291.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 70101920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).