3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide

C11H12F3NOS — CID 22464468

IUPAC3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide
SMILESCCSc1ccccc1CC(F)(F)C(=O)NF
InChIInChI=1S/C11H12F3NOS/c1-2-17-9-6-4-3-5-8(9)7-11(12,13)10(16)15-14/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyZTPYCIUDHKRIJI-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.98
Rot. Bonds5

About 3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide

3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide (PubChem CID 22464468) has the molecular formula C11H12F3NOS and a molecular weight of 263.28 g/mol. Its IUPAC name is 3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide.

Molecular Properties

Compound Name3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide
PubChem CID22464468
Molecular FormulaC11H12F3NOS
Molecular Weight263.28 g/mol
Exact Mass263.06
IUPAC Name3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide
SMILESCCSc1ccccc1CC(F)(F)C(=O)NF
InChIInChI=1S/C11H12F3NOS/c1-2-17-9-6-4-3-5-8(9)7-11(12,13)10(16)15-14/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyZTPYCIUDHKRIJI-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide?
The IUPAC name of 3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide (CID 22464468) is 3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide.
What is the SMILES notation for 3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide?
The canonical SMILES for 3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide is CCSc1ccccc1CC(F)(F)C(=O)NF.
What is the InChIKey of 3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide?
The InChIKey is ZTPYCIUDHKRIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS/c1-2-17-9-6-4-3-5-8(9)7-11(12,13)10(16)15-14/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of 3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide?
3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide has a molecular weight of 263.28 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylphenyl)-N,2,2-trifluoropropanamide is sourced from PubChem (CID 22464468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).