4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide

C9H16F3NO2S — CID 97068881

IUPAC4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
SMILESCS[C@H](CO)[C@H](C)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-6(7(5-14)16-2)13-8(15)3-4-9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,13,15)/t6-,7+/m0/s1
InChIKeyGZLSRANRROQDAG-NKWVEPMBSA-N
MW259.29 g/mol
LogP1.56
Rot. Bonds6

About 4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide

4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide (PubChem CID 97068881) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
PubChem CID97068881
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide
SMILESCS[C@H](CO)[C@H](C)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-6(7(5-14)16-2)13-8(15)3-4-9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,13,15)/t6-,7+/m0/s1
InChIKeyGZLSRANRROQDAG-NKWVEPMBSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

N-(1,1-difluoro-4-methylsulfanylbutan-2-yl)butanamide
CID 22752139
2-(4-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 65418381
4,4,4-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 71914582
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-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103525150
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103799045
4,4,4-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanamide
CID 103800594
3,3,3-trifluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]propanamide
CID 103800783
3,3,3-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103801368
2,2,2-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801501

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide (CID 97068881) is 4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide is CS[C@H](CO)[C@H](C)NC(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide?
The InChIKey is GZLSRANRROQDAG-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-6(7(5-14)16-2)13-8(15)3-4-9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,13,15)/t6-,7+/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide?
4,4,4-trifluoro-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide has a molecular weight of 259.29 g/mol, XLogP of 1.56, 6 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-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]butanamide is sourced from PubChem (CID 97068881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).