3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide

C8H14F3NO2S — CID 103801368

IUPAC3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
SMILESCSC(CO)C(C)NC(=O)CC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-5(6(4-13)15-2)12-7(14)3-8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,12,14)
InChIKeyXKSBHWYFKWWORC-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.17
Rot. Bonds5

About 3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide

3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide (PubChem CID 103801368) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
PubChem CID103801368
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
SMILESCSC(CO)C(C)NC(=O)CC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c1-5(6(4-13)15-2)12-7(14)3-8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,12,14)
InChIKeyXKSBHWYFKWWORC-UHFFFAOYSA-N
XLogP1.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

2-fluoro-N-[(2R)-1-hydroxy-3-methylsulfanylbutan-2-yl]acetamide
CID 126707951
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
4,4,4-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 71914582
1-(4-Hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 75421886
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
1-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 97317707
1-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 97317708
1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 97317709

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide (CID 103801368) is 3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide is CSC(CO)C(C)NC(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
The InChIKey is XKSBHWYFKWWORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c1-5(6(4-13)15-2)12-7(14)3-8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H,12,14).
What are the key properties of 3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide has a molecular weight of 245.27 g/mol, XLogP of 1.17, 5 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-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide is sourced from PubChem (CID 103801368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).