5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one

C15H18F6N2O2S2 — CID 158035556

IUPAC5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESCc1cc(F)c(N)cc1S(=O)CC(C)(F)F.O=C1CSCN1CC(F)(F)F
InChIInChI=1S/C10H12F3NOS.C5H6F3NOS/c1-6-3-7(11)8(14)4-9(6)16(15)5-10(2,12)13;6-5(7,8)2-9-3-11-1-4(9)10/h3-4H,5,14H2,1-2H3;1-3H2
InChIKeyFHRYHVAGNNAOTJ-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.56
Rot. Bonds4

About 5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one

5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (PubChem CID 158035556) has the molecular formula C15H18F6N2O2S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
PubChem CID158035556
Molecular FormulaC15H18F6N2O2S2
Molecular Weight436.44 g/mol
Exact Mass436.07
IUPAC Name5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESCc1cc(F)c(N)cc1S(=O)CC(C)(F)F.O=C1CSCN1CC(F)(F)F
InChIInChI=1S/C10H12F3NOS.C5H6F3NOS/c1-6-3-7(11)8(14)4-9(6)16(15)5-10(2,12)13;6-5(7,8)2-9-3-11-1-4(9)10/h3-4H,5,14H2,1-2H3;1-3H2
InChIKeyFHRYHVAGNNAOTJ-UHFFFAOYSA-N
XLogP3.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (CID 158035556) is 5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is Cc1cc(F)c(N)cc1S(=O)CC(C)(F)F.O=C1CSCN1CC(F)(F)F.
What is the InChIKey of 5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The InChIKey is FHRYHVAGNNAOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS.C5H6F3NOS/c1-6-3-7(11)8(14)4-9(6)16(15)5-10(2,12)13;6-5(7,8)2-9-3-11-1-4(9)10/h3-4H,5,14H2,1-2H3;1-3H2.
What are the key properties of 5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one has a molecular weight of 436.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoropropylsulfinyl)-2-fluoro-4-methylaniline;3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 158035556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).