1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide

C14H16F3NO4S — CID 55803512

IUPAC1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)11-1-3-12(4-2-11)22-7-6-18-13(19)10-5-8-23(20,21)9-10/h1-4,10H,5-9H2,(H,18,19)
InChIKeyWLUJPFWBJFJDQQ-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.64
Rot. Bonds5

About 1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide

1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide (PubChem CID 55803512) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide
PubChem CID55803512
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)11-1-3-12(4-2-11)22-7-6-18-13(19)10-5-8-23(20,21)9-10/h1-4,10H,5-9H2,(H,18,19)
InChIKeyWLUJPFWBJFJDQQ-UHFFFAOYSA-N
XLogP1.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropanecarbonyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
CID 55803507
N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-3-carboxamide
CID 119736792
N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 64913579
N-[2-(4-tert-butylphenoxy)ethyl]cyclopentanecarboxamide
CID 94868061
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 119736772
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64904975
(3R)-1,1-dioxo-N'-[4-(trifluoromethyl)phenyl]sulfonylthiolane-3-carbohydrazide
CID 8843976
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
1-amino-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119296688
N-[2-(4-methoxyphenoxy)ethyl]cyclopropanecarboxamide
CID 8935452
4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 122157598
(2S,4S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-methylpiperidine-4-carboxamide
CID 120618324

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide (CID 55803512) is 1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide is O=C(NCCOc1ccc(C(F)(F)F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide?
The InChIKey is WLUJPFWBJFJDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c15-14(16,17)11-1-3-12(4-2-11)22-7-6-18-13(19)10-5-8-23(20,21)9-10/h1-4,10H,5-9H2,(H,18,19).
What are the key properties of 1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide?
1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide has a molecular weight of 351.35 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]thiolane-3-carboxamide is sourced from PubChem (CID 55803512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).