2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide

C8H12F5NO2S — CID 114038253

IUPAC2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide
SMILESCC(CCS(C)=O)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5NO2S/c1-5(3-4-17(2)16)14-6(15)7(9,10)8(11,12)13/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyVGHSUCAJRRWZIW-UHFFFAOYSA-N
MW281.25 g/mol
LogP1.46
Rot. Bonds5

About 2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide

2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide (PubChem CID 114038253) has the molecular formula C8H12F5NO2S and a molecular weight of 281.25 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide
PubChem CID114038253
Molecular FormulaC8H12F5NO2S
Molecular Weight281.25 g/mol
Exact Mass281.05
IUPAC Name2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide
SMILESCC(CCS(C)=O)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5NO2S/c1-5(3-4-17(2)16)14-6(15)7(9,10)8(11,12)13/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyVGHSUCAJRRWZIW-UHFFFAOYSA-N
XLogP1.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(1,1,2,2,3,3,3-heptafluoropropylthio)acetamide
CID 3547026
N-(1,1-difluoro-4-methylsulfanylbutan-2-yl)butanamide
CID 22752139
N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 118025117
2,2,2-trifluoro-N-(4-methylsulfonylbutyl)acetamide
CID 129217708
N-propan-2-yl-3-(trifluoromethylsulfanyl)propanamide
CID 130417384
3-(acetamidomethylsulfanyl)-N-(2,2-difluoroethyl)propanamide
CID 132246185
3-(3,3-difluorobutylsulfonyl)-N-ethylpropanamide
CID 134298731
N-ethyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide
CID 138560238
N-ethyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 142294702
3-(3,3-difluorobutylsulfinyl)-N-ethylpropanamide
CID 145160116
3-(3,3-difluorobutylsulfinyl)-N-methylpropanamide
CID 145160118
2,2-dimethyl-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]propanamide
CID 153546875

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide?
The IUPAC name of 2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide (CID 114038253) is 2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide?
The canonical SMILES for 2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide is CC(CCS(C)=O)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide?
The InChIKey is VGHSUCAJRRWZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5NO2S/c1-5(3-4-17(2)16)14-6(15)7(9,10)8(11,12)13/h5H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide?
2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide has a molecular weight of 281.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide is sourced from PubChem (CID 114038253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).