2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine

C9H12F3NOS — CID 107782585

IUPAC2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine
SMILESCc1occc1SCCNCC(F)(F)F
InChIInChI=1S/C9H12F3NOS/c1-7-8(2-4-14-7)15-5-3-13-6-9(10,11)12/h2,4,13H,3,5-6H2,1H3
InChIKeyCRRXBCWMCXXLQO-UHFFFAOYSA-N
MW239.26 g/mol
LogP2.83
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine

2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine (PubChem CID 107782585) has the molecular formula C9H12F3NOS and a molecular weight of 239.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine
PubChem CID107782585
Molecular FormulaC9H12F3NOS
Molecular Weight239.26 g/mol
Exact Mass239.06
IUPAC Name2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine
SMILESCc1occc1SCCNCC(F)(F)F
InChIInChI=1S/C9H12F3NOS/c1-7-8(2-4-14-7)15-5-3-13-6-9(10,11)12/h2,4,13H,3,5-6H2,1H3
InChIKeyCRRXBCWMCXXLQO-UHFFFAOYSA-N
XLogP2.83
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine (CID 107782585) is 2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine is Cc1occc1SCCNCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine?
The InChIKey is CRRXBCWMCXXLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NOS/c1-7-8(2-4-14-7)15-5-3-13-6-9(10,11)12/h2,4,13H,3,5-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine?
2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine has a molecular weight of 239.26 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]ethanamine is sourced from PubChem (CID 107782585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).