2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide

C8H13F3N2OS — CID 106428231

IUPAC2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide
SMILESC=CCC(N)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c1-2-3-6(12)7(14)13-4-5-15-8(9,10)11/h2,6H,1,3-5,12H2,(H,13,14)
InChIKeySRXOIHOVXRWDID-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds6

About 2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide

2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide (PubChem CID 106428231) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide.

Molecular Properties

Compound Name2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide
PubChem CID106428231
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide
SMILESC=CCC(N)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c1-2-3-6(12)7(14)13-4-5-15-8(9,10)11/h2,6H,1,3-5,12H2,(H,13,14)
InChIKeySRXOIHOVXRWDID-UHFFFAOYSA-N
XLogP1.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide
CID 19379992
(2S)-2-amino-4-methylsulfanyl-N-(3,4,4-trifluorobut-3-enyl)butanamide
CID 54423944
2-amino-N-(2,2,2-trifluoroethyl)pent-4-enamide
CID 81773147
2-amino-N-(3,3,3-trifluoropropyl)pent-4-enamide
CID 81776785
2-amino-N-(2,2-difluoroethyl)pent-4-enamide
CID 81778312
2-amino-N-(4,4,4-trifluorobutyl)pent-4-enamide
CID 81778672
2-amino-N-(4,4,4-trifluorobutan-2-yl)pent-4-enamide
CID 105937539
2-amino-N-(2,2,3,3-tetrafluoropropyl)pent-4-enamide
CID 106291699
N-prop-2-enyl-2-[2-(trifluoromethylsulfanyl)ethylamino]propanamide
CID 106429195
2-(2-prop-2-enylsulfanylethylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 113368482
2-amino-N-(2-methylsulfanylethyl)pent-4-enamide
CID 81777093
2-amino-N-(3-methylsulfanylpropyl)pent-4-enamide
CID 81777130

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide?
The IUPAC name of 2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide (CID 106428231) is 2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide.
What is the SMILES notation for 2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide?
The canonical SMILES for 2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide is C=CCC(N)C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide?
The InChIKey is SRXOIHOVXRWDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c1-2-3-6(12)7(14)13-4-5-15-8(9,10)11/h2,6H,1,3-5,12H2,(H,13,14).
What are the key properties of 2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide?
2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide has a molecular weight of 242.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pent-4-enamide is sourced from PubChem (CID 106428231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).