2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide

C8H14F3NO3S — CID 164739924

IUPAC2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide
SMILESCC(C)C(=O)NCC(C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H14F3NO3S/c1-5(2)7(13)12-4-6(8(9,10)11)16(3,14)15/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyOBIDHIOKTFIXEI-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.73
Rot. Bonds4

About 2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide

2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide (PubChem CID 164739924) has the molecular formula C8H14F3NO3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide.

Molecular Properties

Compound Name2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide
PubChem CID164739924
Molecular FormulaC8H14F3NO3S
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide
SMILESCC(C)C(=O)NCC(C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H14F3NO3S/c1-5(2)7(13)12-4-6(8(9,10)11)16(3,14)15/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyOBIDHIOKTFIXEI-UHFFFAOYSA-N
XLogP0.73
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide?
The IUPAC name of 2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide (CID 164739924) is 2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide.
What is the SMILES notation for 2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide?
The canonical SMILES for 2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide is CC(C)C(=O)NCC(C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide?
The InChIKey is OBIDHIOKTFIXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3S/c1-5(2)7(13)12-4-6(8(9,10)11)16(3,14)15/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide?
2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide has a molecular weight of 261.26 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3,3,3-trifluoro-2-methylsulfonylpropyl)propanamide is sourced from PubChem (CID 164739924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).