2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide

C8H12F5NO2S — CID 114171212

IUPAC2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide
SMILESO=C(NCCSCCCO)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5NO2S/c9-7(10,8(11,12)13)6(16)14-2-5-17-4-1-3-15/h15H,1-5H2,(H,14,16)
InChIKeyJOYRTHQHVKPXDS-UHFFFAOYSA-N
MW281.25 g/mol
LogP1.42
Rot. Bonds7

About 2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide

2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide (PubChem CID 114171212) 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-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide
PubChem CID114171212
Molecular FormulaC8H12F5NO2S
Molecular Weight281.25 g/mol
Exact Mass281.05
IUPAC Name2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide
SMILESO=C(NCCSCCCO)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5NO2S/c9-7(10,8(11,12)13)6(16)14-2-5-17-4-1-3-15/h15H,1-5H2,(H,14,16)
InChIKeyJOYRTHQHVKPXDS-UHFFFAOYSA-N
XLogP1.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 43392461
2-(4-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 65418381
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 65821499
2-(3-hydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 66127206
2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 79681872
3-(2,2-difluoroethoxy)-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide
CID 103525080
2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103706056
2-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726454
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103767819
3-(2-amino-2-oxoethyl)sulfanyl-N-(3,3-difluoro-2-hydroxypropyl)propanamide
CID 103769666
2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide
CID 103769909
4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide
CID 103800594

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide?
The IUPAC name of 2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide (CID 114171212) is 2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide?
The canonical SMILES for 2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide is O=C(NCCSCCCO)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide?
The InChIKey is JOYRTHQHVKPXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5NO2S/c9-7(10,8(11,12)13)6(16)14-2-5-17-4-1-3-15/h15H,1-5H2,(H,14,16).
What are the key properties of 2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide?
2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide has a molecular weight of 281.25 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 114171212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).