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

C10H19F2NO3S — CID 103525150

IUPAC3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
SMILESCSC(CO)C(C)NC(=O)CCOCC(F)F
InChIInChI=1S/C10H19F2NO3S/c1-7(8(5-14)17-2)13-10(15)3-4-16-6-9(11)12/h7-9,14H,3-6H2,1-2H3,(H,13,15)
InChIKeyFEUNFEATAABFLV-UHFFFAOYSA-N
MW271.33 g/mol
LogP0.89
Rot. Bonds9

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

3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide (PubChem CID 103525150) has the molecular formula C10H19F2NO3S and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
PubChem CID103525150
Molecular FormulaC10H19F2NO3S
Molecular Weight271.33 g/mol
Exact Mass271.11
IUPAC Name3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
SMILESCSC(CO)C(C)NC(=O)CCOCC(F)F
InChIInChI=1S/C10H19F2NO3S/c1-7(8(5-14)17-2)13-10(15)3-4-16-6-9(11)12/h7-9,14H,3-6H2,1-2H3,(H,13,15)
InChIKeyFEUNFEATAABFLV-UHFFFAOYSA-N
XLogP0.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43353413
(2S)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 61152700
4,4,4-trifluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)butanamide
CID 71914582
N-(4-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 81047660
(2R)-4-methylsulfanyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 93306034
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
(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]-4-methylsulfanylbutanoic acid
CID 103206261
3-(2,2-difluoroethoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 103209157
3-(2,2-difluoroethoxy)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)propanamide
CID 103522093

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide (CID 103525150) is 3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide is CSC(CO)C(C)NC(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
The InChIKey is FEUNFEATAABFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2NO3S/c1-7(8(5-14)17-2)13-10(15)3-4-16-6-9(11)12/h7-9,14H,3-6H2,1-2H3,(H,13,15).
What are the key properties of 3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide has a molecular weight of 271.33 g/mol, XLogP of 0.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide is sourced from PubChem (CID 103525150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).