2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide

C11H12F3NO3S — CID 47206613

IUPAC2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
SMILESCC(C(N)=O)S(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO3S/c1-7(10(15)16)19(17,18)6-8-4-2-3-5-9(8)11(12,13)14/h2-5,7H,6H2,1H3,(H2,15,16)
InChIKeyOCMYHPMGUDPKFA-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.49
Rot. Bonds4

About 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide

2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide (PubChem CID 47206613) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
PubChem CID47206613
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
SMILESCC(C(N)=O)S(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO3S/c1-7(10(15)16)19(17,18)6-8-4-2-3-5-9(8)11(12,13)14/h2-5,7H,6H2,1H3,(H2,15,16)
InChIKeyOCMYHPMGUDPKFA-UHFFFAOYSA-N
XLogP1.49
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide (CID 47206613) is 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide is CC(C(N)=O)S(=O)(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide?
The InChIKey is OCMYHPMGUDPKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-7(10(15)16)19(17,18)6-8-4-2-3-5-9(8)11(12,13)14/h2-5,7H,6H2,1H3,(H2,15,16).
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide?
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide has a molecular weight of 295.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]propanamide is sourced from PubChem (CID 47206613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).