2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide

C18H16F3NO2S2 — CID 55382041

IUPAC2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(COc1ccc(C2SCCCS2)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16F3NO2S2/c19-13-6-7-14(17(21)16(13)20)22-15(23)10-24-12-4-2-11(3-5-12)18-25-8-1-9-26-18/h2-7,18H,1,8-10H2,(H,22,23)
InChIKeyGMYKZOMEKFNMLP-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.99
Rot. Bonds5

About 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide

2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 55382041) has the molecular formula C18H16F3NO2S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID55382041
Molecular FormulaC18H16F3NO2S2
Molecular Weight399.46 g/mol
Exact Mass399.06
IUPAC Name2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(COc1ccc(C2SCCCS2)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16F3NO2S2/c19-13-6-7-14(17(21)16(13)20)22-15(23)10-24-12-4-2-11(3-5-12)18-25-8-1-9-26-18/h2-7,18H,1,8-10H2,(H,22,23)
InChIKeyGMYKZOMEKFNMLP-UHFFFAOYSA-N
XLogP4.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55436153
N-(2-chloro-4-methylphenyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7602844
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-fluoro-4-methylphenyl)acetamide
CID 60594803
2-(4-bromophenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 2631889
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide
CID 9428504
2-(4-ethylphenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 9095297
methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate
CID 26285619
N-[4-(difluoromethoxy)phenyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7603238
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 51600054
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 39037318
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519416

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide (CID 55382041) is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide is O=C(COc1ccc(C2SCCCS2)cc1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is GMYKZOMEKFNMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2S2/c19-13-6-7-14(17(21)16(13)20)22-15(23)10-24-12-4-2-11(3-5-12)18-25-8-1-9-26-18/h2-7,18H,1,8-10H2,(H,22,23).
What are the key properties of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide?
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 399.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 55382041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).