3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide

C11H10F5NO2S — CID 81343596

IUPAC3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCSc1ccc(F)c(F)c1)NOCC(F)(F)F
InChIInChI=1S/C11H10F5NO2S/c12-8-2-1-7(5-9(8)13)20-4-3-10(18)17-19-6-11(14,15)16/h1-2,5H,3-4,6H2,(H,17,18)
InChIKeyWIIIMEVCOCSREN-UHFFFAOYSA-N
MW315.26 g/mol
LogP3.06
Rot. Bonds6

About 3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide

3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 81343596) has the molecular formula C11H10F5NO2S and a molecular weight of 315.26 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
PubChem CID81343596
Molecular FormulaC11H10F5NO2S
Molecular Weight315.26 g/mol
Exact Mass315.04
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCSc1ccc(F)c(F)c1)NOCC(F)(F)F
InChIInChI=1S/C11H10F5NO2S/c12-8-2-1-7(5-9(8)13)20-4-3-10(18)17-19-6-11(14,15)16/h1-2,5H,3-4,6H2,(H,17,18)
InChIKeyWIIIMEVCOCSREN-UHFFFAOYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide
CID 81341007
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 79195397
3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid
CID 66167075
3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
CID 103713015
3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115627698
2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
CID 61244211
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide
CID 81341154
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821822
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
3-(3,4-difluorophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9045097

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide (CID 81343596) is 3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide is O=C(CCSc1ccc(F)c(F)c1)NOCC(F)(F)F.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is WIIIMEVCOCSREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NO2S/c12-8-2-1-7(5-9(8)13)20-4-3-10(18)17-19-6-11(14,15)16/h1-2,5H,3-4,6H2,(H,17,18).
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide?
3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 315.26 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 81343596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).