2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide

C9H13F3N2OS — CID 106428283

IUPAC2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
SMILESCC(C(=O)NCCSC(F)(F)F)=C1CNC1
InChIInChI=1S/C9H13F3N2OS/c1-6(7-4-13-5-7)8(15)14-2-3-16-9(10,11)12/h13H,2-5H2,1H3,(H,14,15)
InChIKeyOELJRHKBKHFBTO-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.28
Rot. Bonds4

About 2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide

2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide (PubChem CID 106428283) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
PubChem CID106428283
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
SMILESCC(C(=O)NCCSC(F)(F)F)=C1CNC1
InChIInChI=1S/C9H13F3N2OS/c1-6(7-4-13-5-7)8(15)14-2-3-16-9(10,11)12/h13H,2-5H2,1H3,(H,14,15)
InChIKeyOELJRHKBKHFBTO-UHFFFAOYSA-N
XLogP1.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide
CID 123293237
(Z)-3-fluoro-2-methyl-N-(1-methylsulfanylethyl)but-2-enamide
CID 152804207
2-(azetidin-3-ylidene)-N-(2,2,2-trifluoroethyl)propanamide
CID 116674607
2-(azetidin-3-ylidene)-N-(3,3,3-trifluoropropyl)propanamide
CID 116677845
2-(azetidin-3-ylidene)-N-(2,2-difluoroethyl)propanamide
CID 116678637
2-(azetidin-3-ylidene)-N-(4,4,4-trifluorobutyl)propanamide
CID 116678663
2-(azetidin-3-ylidene)-N-(5-methylsulfanylpentyl)propanamide
CID 105909677
2-(azetidin-3-ylidene)-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 106427960
2-(azetidin-3-ylidene)-N-(2-methylsulfanylethyl)propanamide
CID 116677981
2-(azetidin-3-ylidene)-N-(3-methylsulfanylpropyl)propanamide
CID 116677983
2-(azetidin-3-ylidene)-N-(2-methyl-3-methylsulfanylpropyl)propanamide
CID 116677985
2-(azetidin-3-ylidene)-N-methyl-N-(2-methylsulfanylethyl)propanamide
CID 116678835

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide (CID 106428283) is 2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide is CC(C(=O)NCCSC(F)(F)F)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide?
The InChIKey is OELJRHKBKHFBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-6(7-4-13-5-7)8(15)14-2-3-16-9(10,11)12/h13H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide?
2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide has a molecular weight of 254.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 106428283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).