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

C8H14F3NO2S — CID 103800783

IUPAC3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide
SMILESO=C(CC(F)(F)F)NCCSCCCO
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)6-7(14)12-2-5-15-4-1-3-13/h13H,1-6H2,(H,12,14)
InChIKeyDFUOKTVFNKUIPG-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.17
Rot. Bonds7

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

3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide (PubChem CID 103800783) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide
PubChem CID103800783
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide
SMILESO=C(CC(F)(F)F)NCCSCCCO
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)6-7(14)12-2-5-15-4-1-3-13/h13H,1-6H2,(H,12,14)
InChIKeyDFUOKTVFNKUIPG-UHFFFAOYSA-N
XLogP1.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate
CID 59907762
3-{[2-(2,2,2-Trifluoroacetamido)ethyl]sulfanyl}propanoic acid
CID 88799740
N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 118025117
2,2,2-trifluoro-N-[2-(3-methoxypropylsulfanyl)ethyl]acetamide
CID 141666960
3-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
CID 43237233
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
4,4,4-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 71914582
2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 79681872
4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
CID 97068881

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide (CID 103800783) is 3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide is O=C(CC(F)(F)F)NCCSCCCO.
What is the InChIKey of 3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide?
The InChIKey is DFUOKTVFNKUIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c9-8(10,11)6-7(14)12-2-5-15-4-1-3-13/h13H,1-6H2,(H,12,14).
What are the key properties of 3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide?
3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide has a molecular weight of 245.27 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 103800783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).