2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide

C17H15FN2O4S2 — CID 9404960

IUPAC2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESO=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15FN2O4S2/c18-14-6-3-12(9-15(14)20(22)23)19-16(21)10-24-13-4-1-11(2-5-13)17-25-7-8-26-17/h1-6,9,17H,7-8,10H2,(H,19,21)
InChIKeyCINIVZMDWVKGGV-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.23
Rot. Bonds6

About 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide

2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 9404960) has the molecular formula C17H15FN2O4S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide
PubChem CID9404960
Molecular FormulaC17H15FN2O4S2
Molecular Weight394.45 g/mol
Exact Mass394.05
IUPAC Name2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESO=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15FN2O4S2/c18-14-6-3-12(9-15(14)20(22)23)19-16(21)10-24-13-4-1-11(2-5-13)17-25-7-8-26-17/h1-6,9,17H,7-8,10H2,(H,19,21)
InChIKeyCINIVZMDWVKGGV-UHFFFAOYSA-N
XLogP4.23
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744172
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 26380529
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-fluoro-4-methylphenyl)acetamide
CID 60594803
N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744117
2-(3-chlorophenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 26696782
N-(4-fluoro-3-nitrophenyl)-2-(3-methoxyphenoxy)acetamide
CID 112787411
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide
CID 30274248
N-(4-amino-3-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 23464321
N-(4-fluoro-3-nitrophenyl)-2-(2-fluorophenoxy)acetamide
CID 7478517
N-(3,4-difluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632328
N-(4-chloro-3-nitrophenyl)-2-(3,4-difluorophenoxy)acetamide
CID 7707047
N-[4-(difluoromethoxy)phenyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7603238

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide (CID 9404960) is 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide is O=C(COc1ccc(C2SCCS2)cc1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide?
The InChIKey is CINIVZMDWVKGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S2/c18-14-6-3-12(9-15(14)20(22)23)19-16(21)10-24-13-4-1-11(2-5-13)17-25-7-8-26-17/h1-6,9,17H,7-8,10H2,(H,19,21).
What are the key properties of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide?
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 394.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 9404960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).