methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate

C9H14F3NO2S — CID 106430103

IUPACmethyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate
SMILESCOC(=O)C(NCCSC(F)(F)F)C1CC1
InChIInChI=1S/C9H14F3NO2S/c1-15-8(14)7(6-2-3-6)13-4-5-16-9(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyBXQROWVMFHFEDI-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.78
Rot. Bonds6

About methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate

methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate (PubChem CID 106430103) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate
PubChem CID106430103
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Namemethyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate
SMILESCOC(=O)C(NCCSC(F)(F)F)C1CC1
InChIInChI=1S/C9H14F3NO2S/c1-15-8(14)7(6-2-3-6)13-4-5-16-9(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyBXQROWVMFHFEDI-UHFFFAOYSA-N
XLogP1.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-cyclopropyl-2-(2,2,2-trifluoroethylamino)acetate
CID 61310386
Ethyl 2-cyclopropyl-2-(2,2,2-trifluoroethylamino)acetate
CID 61310387
Methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 62873467
Methyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 79949298
methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 102385970
Methyl 2-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethylamino]acetate
CID 103080619
Methyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate
CID 103089360
Ethyl 5-methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentanoate
CID 103089361
Methyl 2-cyclopropyl-2-(2,2-difluoroethylamino)acetate
CID 103260414
Methyl 2-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]acetate
CID 104046436
Methyl 2-cyclopropyl-2-(3,3,3-trifluoropropylamino)acetate
CID 104046582
Methyl 2-cyclopropyl-2-(4,4,4-trifluorobutylamino)acetate
CID 104046584

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate?
The IUPAC name of methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate (CID 106430103) is methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate.
What is the SMILES notation for methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate?
The canonical SMILES for methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate is COC(=O)C(NCCSC(F)(F)F)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate?
The InChIKey is BXQROWVMFHFEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-15-8(14)7(6-2-3-6)13-4-5-16-9(10,11)12/h6-7,13H,2-5H2,1H3.
What are the key properties of methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate?
methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate has a molecular weight of 257.28 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-[2-(trifluoromethylsulfanyl)ethylamino]acetate is sourced from PubChem (CID 106430103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).