methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate

C7H12F3NO2S — CID 116615466

IUPACmethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
SMILESCOC(=O)C(C)NCCSC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-5(6(12)13-2)11-3-4-14-7(8,9)10/h5,11H,3-4H2,1-2H3
InChIKeyIKTFJCZHVYHPFW-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.39
Rot. Bonds5

About methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate

methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate (PubChem CID 116615466) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
PubChem CID116615466
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Namemethyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
SMILESCOC(=O)C(C)NCCSC(F)(F)F
InChIInChI=1S/C7H12F3NO2S/c1-5(6(12)13-2)11-3-4-14-7(8,9)10/h5,11H,3-4H2,1-2H3
InChIKeyIKTFJCZHVYHPFW-UHFFFAOYSA-N
XLogP1.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.39
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-(3,3,3-trifluoropropylamino)propanoate
CID 63226175
methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate
CID 11127699
methyl (2S)-2-(3,3-dimethylbutylamino)propanoate
CID 54129426
methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate
CID 106426518
methyl 2-[(3-methoxy-3-methylbutyl)amino]propanoate
CID 103033239
methyl 2-(2-phenylsulfanylethylamino)propanoate
CID 20791940
propan-2-yl 2-[2-(trifluoromethylsulfanyl)ethylamino]acetate
CID 106429252
2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
CID 116616739
methyl 4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2,2-dimethylbutanoate
CID 54046049
N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
CID 115710768
methyl 2-(octylamino)propanoate
CID 60780709
methyl 2-(tetradecylamino)propanoate
CID 174995791

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate?
The IUPAC name of methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate (CID 116615466) is methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate?
The canonical SMILES for methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate is COC(=O)C(C)NCCSC(F)(F)F.
What is the InChIKey of methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate?
The InChIKey is IKTFJCZHVYHPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-5(6(12)13-2)11-3-4-14-7(8,9)10/h5,11H,3-4H2,1-2H3.
What are the key properties of methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate?
methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate has a molecular weight of 231.24 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate is sourced from PubChem (CID 116615466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).