N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide

C8H12F2N2O3S — CID 146374463

IUPACN-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNC(=O)C(F)(F)S(C)=O
InChIInChI=1S/C8H12F2N2O3S/c1-3-6(13)11-4-5-12-7(14)8(9,10)16(2)15/h3H,1,4-5H2,2H3,(H,11,13)(H,12,14)
InChIKeyGAWXWKWLILUPDY-UHFFFAOYSA-N
MW254.26 g/mol
LogP-0.62
Rot. Bonds6

About N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide

N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide (PubChem CID 146374463) has the molecular formula C8H12F2N2O3S and a molecular weight of 254.26 g/mol. Its IUPAC name is N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide
PubChem CID146374463
Molecular FormulaC8H12F2N2O3S
Molecular Weight254.26 g/mol
Exact Mass254.05
IUPAC NameN-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNC(=O)C(F)(F)S(C)=O
InChIInChI=1S/C8H12F2N2O3S/c1-3-6(13)11-4-5-12-7(14)8(9,10)16(2)15/h3H,1,4-5H2,2H3,(H,11,13)(H,12,14)
InChIKeyGAWXWKWLILUPDY-UHFFFAOYSA-N
XLogP-0.62
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-0.62
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

N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 18970234
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium
CID 174542522
N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;propane
CID 144591761
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
molecular hydrogen;N-propylprop-2-enamide
CID 153372503
2-(prop-2-enoylamino)ethyl 2,2-dimethylpropanoate
CID 167093318
N-(3-aminopropyl)prop-2-enamide;chloromethane
CID 126509380
N-(3-amino-3-methylbutyl)prop-2-enamide
CID 18522820
(2E,4E)-N'-(1-hydroxy-2-methylpropan-2-yl)-N-[2-(prop-2-enoylamino)ethyl]hexa-2,4-dienediamide
CID 146370629
N-butylprop-2-enamide;hydrofluoride
CID 174533496
2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid
CID 174997807

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide (CID 146374463) is N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide is C=CC(=O)NCCNC(=O)C(F)(F)S(C)=O.
What is the InChIKey of N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide?
The InChIKey is GAWXWKWLILUPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O3S/c1-3-6(13)11-4-5-12-7(14)8(9,10)16(2)15/h3H,1,4-5H2,2H3,(H,11,13)(H,12,14).
What are the key properties of N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide?
N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide has a molecular weight of 254.26 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-difluoro-2-methylsulfinylacetyl)amino]ethyl]prop-2-enamide is sourced from PubChem (CID 146374463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).