5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid

C8H8F3NO3S — CID 106429627

IUPAC5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(NCCSC(F)(F)F)o1
InChIInChI=1S/C8H8F3NO3S/c9-8(10,11)16-4-3-12-6-2-1-5(15-6)7(13)14/h1-2,12H,3-4H2,(H,13,14)
InChIKeyDPOSMDTUNQTSMA-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.64
Rot. Bonds5

About 5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid

5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid (PubChem CID 106429627) has the molecular formula C8H8F3NO3S and a molecular weight of 255.22 g/mol. Its IUPAC name is 5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid
PubChem CID106429627
Molecular FormulaC8H8F3NO3S
Molecular Weight255.22 g/mol
Exact Mass255.02
IUPAC Name5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(NCCSC(F)(F)F)o1
InChIInChI=1S/C8H8F3NO3S/c9-8(10,11)16-4-3-12-6-2-1-5(15-6)7(13)14/h1-2,12H,3-4H2,(H,13,14)
InChIKeyDPOSMDTUNQTSMA-UHFFFAOYSA-N
XLogP2.64
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid (CID 106429627) is 5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid is O=C(O)c1ccc(NCCSC(F)(F)F)o1.
What is the InChIKey of 5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid?
The InChIKey is DPOSMDTUNQTSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3S/c9-8(10,11)16-4-3-12-6-2-1-5(15-6)7(13)14/h1-2,12H,3-4H2,(H,13,14).
What are the key properties of 5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid?
5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethylsulfanyl)ethylamino]furan-2-carboxylic acid is sourced from PubChem (CID 106429627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).