N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide

C7H13F2NO2S — CID 104857576

IUPACN-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC(F)(F)CO
InChIInChI=1S/C7H13F2NO2S/c1-13-3-2-6(12)10-4-7(8,9)5-11/h11H,2-5H2,1H3,(H,10,12)
InChIKeyXRKAVZQQUHRUJL-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.48
Rot. Bonds6

About N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide

N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide (PubChem CID 104857576) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide
PubChem CID104857576
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC(F)(F)CO
InChIInChI=1S/C7H13F2NO2S/c1-13-3-2-6(12)10-4-7(8,9)5-11/h11H,2-5H2,1H3,(H,10,12)
InChIKeyXRKAVZQQUHRUJL-UHFFFAOYSA-N
XLogP0.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
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
3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103525150
2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103706056

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide (CID 104857576) is N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide is CSCCC(=O)NCC(F)(F)CO.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide?
The InChIKey is XRKAVZQQUHRUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c1-13-3-2-6(12)10-4-7(8,9)5-11/h11H,2-5H2,1H3,(H,10,12).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide?
N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide has a molecular weight of 213.25 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-3-methylsulfanylpropanamide is sourced from PubChem (CID 104857576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).