N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide

C8H15F2NO2S — CID 106173312

IUPACN-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCC(F)(F)CO
InChIInChI=1S/C8H15F2NO2S/c1-5(2)6(14)7(13)11-3-8(9,10)4-12/h5-6,12,14H,3-4H2,1-2H3,(H,11,13)
InChIKeyNYKOJXRFMNXPKH-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.68
Rot. Bonds5

About N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide

N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide (PubChem CID 106173312) has the molecular formula C8H15F2NO2S and a molecular weight of 227.28 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide
PubChem CID106173312
Molecular FormulaC8H15F2NO2S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCC(F)(F)CO
InChIInChI=1S/C8H15F2NO2S/c1-5(2)6(14)7(13)11-3-8(9,10)4-12/h5-6,12,14H,3-4H2,1-2H3,(H,11,13)
InChIKeyNYKOJXRFMNXPKH-UHFFFAOYSA-N
XLogP0.68
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2,2-difluoro-3-hydroxypropyl)-4-methylpentanamide
CID 106176696
3-methyl-N-(2-methyl-2-methylsulfonylpropyl)-2-sulfanylbutanamide
CID 107032215
N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide
CID 106149644
3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide
CID 107034108
N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methyl-2-sulfanylbutanamide
CID 107033569
ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate
CID 106176979
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115571452
2-methylpropyl N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 106169028
N-(2,2-difluoro-3-hydroxypropyl)-3-oxobutanamide
CID 106173501
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-4,4-dimethylpentanamide
CID 106176749
2-amino-N-(2,2-difluoro-3-hydroxypropyl)pent-4-enamide
CID 106176820
2-(butan-2-ylamino)-N-(2,2-difluoro-3-hydroxypropyl)acetamide
CID 106176989

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide (CID 106173312) is N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)NCC(F)(F)CO.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide?
The InChIKey is NYKOJXRFMNXPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S/c1-5(2)6(14)7(13)11-3-8(9,10)4-12/h5-6,12,14H,3-4H2,1-2H3,(H,11,13).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide?
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide has a molecular weight of 227.28 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 106173312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).