N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide

C9H16F3NO2S — CID 170371749

IUPACN-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide
SMILESCSCOCC(C)(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-8(2,5-15-6-16-3)4-13-7(14)9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyDPZOVBGSCFQYNG-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.03
Rot. Bonds6

About N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide

N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide (PubChem CID 170371749) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide
PubChem CID170371749
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC NameN-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide
SMILESCSCOCC(C)(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S/c1-8(2,5-15-6-16-3)4-13-7(14)9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyDPZOVBGSCFQYNG-UHFFFAOYSA-N
XLogP2.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2,2,2-trifluoro-N-[3-(methylsulfanylmethoxy)propyl]acetamide
CID 88439013
2-fluoro-N-(3-methoxy-2,2-dimethylpropyl)acetamide
CID 88936094
N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide
CID 147161580
2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide
CID 147981763
propane;2,2,2-trifluoro-N-(3-methoxy-2,2-dimethylpropyl)acetamide
CID 169193298
N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2-fluoro-2-methylpropanamide
CID 169969865
2-tert-butylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 86929052
N-(3-ethoxy-2,2-dimethylpropyl)-2,2,2-trifluoroacetamide
CID 130568454
2,2,2-trifluoro-N-(3-methoxy-2,2-dimethylpropyl)acetamide
CID 130568457

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide (CID 170371749) is N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide is CSCOCC(C)(C)CNC(=O)C(F)(F)F.
What is the InChIKey of N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is DPZOVBGSCFQYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-8(2,5-15-6-16-3)4-13-7(14)9(10,11)12/h4-6H2,1-3H3,(H,13,14).
What are the key properties of N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide?
N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 259.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-3-(methylsulfanylmethoxy)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170371749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).