3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide

C12H13F4NO3S — CID 71930735

IUPAC3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
SMILESCS(=O)(=O)CCC(=O)NC(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C12H13F4NO3S/c1-21(19,20)7-6-10(18)17-11(12(14,15)16)8-2-4-9(13)5-3-8/h2-5,11H,6-7H2,1H3,(H,17,18)
InChIKeyMQEGOEZKOOBSES-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.98
Rot. Bonds5

About 3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide

3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 71930735) has the molecular formula C12H13F4NO3S and a molecular weight of 327.30 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID71930735
Molecular FormulaC12H13F4NO3S
Molecular Weight327.30 g/mol
Exact Mass327.06
IUPAC Name3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
SMILESCS(=O)(=O)CCC(=O)NC(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C12H13F4NO3S/c1-21(19,20)7-6-10(18)17-11(12(14,15)16)8-2-4-9(13)5-3-8/h2-5,11H,6-7H2,1H3,(H,17,18)
InChIKeyMQEGOEZKOOBSES-UHFFFAOYSA-N
XLogP1.98
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of 3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide (CID 71930735) is 3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for 3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide is CS(=O)(=O)CCC(=O)NC(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is MQEGOEZKOOBSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO3S/c1-21(19,20)7-6-10(18)17-11(12(14,15)16)8-2-4-9(13)5-3-8/h2-5,11H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 327.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 71930735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).