4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide

C10H13F3N2O2S — CID 113233756

IUPAC4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
SMILESN#CC1(C(=O)NCCSC(F)(F)F)CCOCC1
InChIInChI=1S/C10H13F3N2O2S/c11-10(12,13)18-6-3-15-8(16)9(7-14)1-4-17-5-2-9/h1-6H2,(H,15,16)
InChIKeyVEWNCDXDWZZAAS-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.68
Rot. Bonds4

About 4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide

4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide (PubChem CID 113233756) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
PubChem CID113233756
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
SMILESN#CC1(C(=O)NCCSC(F)(F)F)CCOCC1
InChIInChI=1S/C10H13F3N2O2S/c11-10(12,13)18-6-3-15-8(16)9(7-14)1-4-17-5-2-9/h1-6H2,(H,15,16)
InChIKeyVEWNCDXDWZZAAS-UHFFFAOYSA-N
XLogP1.68
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.68
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-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide
CID 106428533
4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
CID 106428815
4-cyano-N-[1-(trifluoromethyl)cyclopropyl]oxane-4-carboxamide
CID 103750220
4-cyano-N-[(1-methylcyclopropyl)methyl]oxane-4-carboxamide
CID 103722107
4-cyano-N-(3-oxo-3-pyrrolidin-1-ylpropyl)oxane-4-carboxamide
CID 115619309
4-cyano-N-[3-(diethylamino)-3-oxopropyl]oxane-4-carboxamide
CID 115619318
4-cyano-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]oxane-4-carboxamide
CID 79362624
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]oxan-4-ol
CID 116615682
4-cyano-N-(3-methyl-2-propan-2-ylbutyl)oxane-4-carboxamide
CID 102906074
4-cyano-N-[(1-methylcyclobutyl)methyl]oxane-4-carboxamide
CID 103737393
1-cyano-N-(2-methylsulfanylethyl)cyclohexane-1-carboxamide
CID 61461120
4-cyano-N-(3-ethylpentan-3-yl)oxane-4-carboxamide
CID 65043131

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide (CID 113233756) is 4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide is N#CC1(C(=O)NCCSC(F)(F)F)CCOCC1.
What is the InChIKey of 4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide?
The InChIKey is VEWNCDXDWZZAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c11-10(12,13)18-6-3-15-8(16)9(7-14)1-4-17-5-2-9/h1-6H2,(H,15,16).
What are the key properties of 4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide?
4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide has a molecular weight of 282.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 113233756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).