2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide

C12H11F6NO3S — CID 25206230

IUPAC2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide
SMILESCC(C(N)=O)(c1cc(F)c(F)c(F)c1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H11F6NO3S/c1-11(10(19)20,23(21,22)3-2-12(16,17)18)6-4-7(13)9(15)8(14)5-6/h4-5H,2-3H2,1H3,(H2,19,20)
InChIKeyQXYLMWUPQWGQEH-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.17
Rot. Bonds5

About 2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide

2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide (PubChem CID 25206230) has the molecular formula C12H11F6NO3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide.

Molecular Properties

Compound Name2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide
PubChem CID25206230
Molecular FormulaC12H11F6NO3S
Molecular Weight363.28 g/mol
Exact Mass363.04
IUPAC Name2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide
SMILESCC(C(N)=O)(c1cc(F)c(F)c(F)c1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C12H11F6NO3S/c1-11(10(19)20,23(21,22)3-2-12(16,17)18)6-4-7(13)9(15)8(14)5-6/h4-5H,2-3H2,1H3,(H2,19,20)
InChIKeyQXYLMWUPQWGQEH-UHFFFAOYSA-N
XLogP2.17
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide?
The IUPAC name of 2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide (CID 25206230) is 2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide.
What is the SMILES notation for 2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide?
The canonical SMILES for 2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide is CC(C(N)=O)(c1cc(F)c(F)c(F)c1)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide?
The InChIKey is QXYLMWUPQWGQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6NO3S/c1-11(10(19)20,23(21,22)3-2-12(16,17)18)6-4-7(13)9(15)8(14)5-6/h4-5H,2-3H2,1H3,(H2,19,20).
What are the key properties of 2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide?
2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide has a molecular weight of 363.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluorophenyl)-2-(3,3,3-trifluoropropylsulfonyl)propanamide is sourced from PubChem (CID 25206230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).