2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid

C7H10F3NO2S — CID 106430065

IUPAC2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO2S/c1-5(6(12)13)4-11-2-3-14-7(8,9)10/h11H,1-4H2,(H,12,13)
InChIKeyXFPRTXAAQHQNAJ-UHFFFAOYSA-N
MW229.22 g/mol
LogP1.47
Rot. Bonds6

About 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid

2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid (PubChem CID 106430065) has the molecular formula C7H10F3NO2S and a molecular weight of 229.22 g/mol. Its IUPAC name is 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid
PubChem CID106430065
Molecular FormulaC7H10F3NO2S
Molecular Weight229.22 g/mol
Exact Mass229.04
IUPAC Name2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO2S/c1-5(6(12)13)4-11-2-3-14-7(8,9)10/h11H,1-4H2,(H,12,13)
InChIKeyXFPRTXAAQHQNAJ-UHFFFAOYSA-N
XLogP1.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid (CID 106430065) is 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid is C=C(CNCCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid?
The InChIKey is XFPRTXAAQHQNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2S/c1-5(6(12)13)4-11-2-3-14-7(8,9)10/h11H,1-4H2,(H,12,13).
What are the key properties of 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid?
2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid has a molecular weight of 229.22 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 106430065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).