2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide

C10H12F3NO2S — CID 86799280

IUPAC2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide
SMILESCc1occc1SCCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-7-8(3-5-16-7)17-6-2-4-14-9(15)10(11,12)13/h3,5H,2,4,6H2,1H3,(H,14,15)
InChIKeyIRVADKDCZBBHLL-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.75
Rot. Bonds5

About 2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide

2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide (PubChem CID 86799280) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide
PubChem CID86799280
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide
SMILESCc1occc1SCCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-7-8(3-5-16-7)17-6-2-4-14-9(15)10(11,12)13/h3,5H,2,4,6H2,1H3,(H,14,15)
InChIKeyIRVADKDCZBBHLL-UHFFFAOYSA-N
XLogP2.75
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.75
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-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide (CID 86799280) is 2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide is Cc1occc1SCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide?
The InChIKey is IRVADKDCZBBHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-7-8(3-5-16-7)17-6-2-4-14-9(15)10(11,12)13/h3,5H,2,4,6H2,1H3,(H,14,15).
What are the key properties of 2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide?
2,2,2-trifluoro-N-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide has a molecular weight of 267.27 g/mol, XLogP of 2.75, 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-[3-(2-methylfuran-3-yl)sulfanylpropyl]acetamide is sourced from PubChem (CID 86799280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).