4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide

C9H16F3NO2S — CID 103800594

IUPAC4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide
SMILESO=C(CCC(F)(F)F)NCCSCCCO
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)3-2-8(15)13-4-7-16-6-1-5-14/h14H,1-7H2,(H,13,15)
InChIKeyPSKGFXSDYLRYPW-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.56
Rot. Bonds8

About 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide

4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide (PubChem CID 103800594) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide
PubChem CID103800594
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide
SMILESO=C(CCC(F)(F)F)NCCSCCCO
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)3-2-8(15)13-4-7-16-6-1-5-14/h14H,1-7H2,(H,13,15)
InChIKeyPSKGFXSDYLRYPW-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.56
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
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
4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
CID 97068881
4,4,4-trifluoro-N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
CID 97068882
4,4,4-trifluoro-N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
CID 97068883
4,4,4-trifluoro-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
CID 97068884
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

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide (CID 103800594) is 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide is O=C(CCC(F)(F)F)NCCSCCCO.
What is the InChIKey of 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide?
The InChIKey is PSKGFXSDYLRYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c10-9(11,12)3-2-8(15)13-4-7-16-6-1-5-14/h14H,1-7H2,(H,13,15).
What are the key properties of 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide?
4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide has a molecular weight of 259.29 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide is sourced from PubChem (CID 103800594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).