2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide

C9H16F3NO3S — CID 167018805

IUPAC2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide
SMILESCC(C)C(=O)NCCC(C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C9H16F3NO3S/c1-6(2)8(14)13-5-4-7(9(10,11)12)17(3,15)16/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyLNNXBHLQQKITQS-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.12
Rot. Bonds5

About 2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide

2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide (PubChem CID 167018805) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide.

Molecular Properties

Compound Name2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide
PubChem CID167018805
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide
SMILESCC(C)C(=O)NCCC(C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C9H16F3NO3S/c1-6(2)8(14)13-5-4-7(9(10,11)12)17(3,15)16/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyLNNXBHLQQKITQS-UHFFFAOYSA-N
XLogP1.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide?
The IUPAC name of 2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide (CID 167018805) is 2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide.
What is the SMILES notation for 2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide?
The canonical SMILES for 2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide is CC(C)C(=O)NCCC(C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide?
The InChIKey is LNNXBHLQQKITQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c1-6(2)8(14)13-5-4-7(9(10,11)12)17(3,15)16/h6-7H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide?
2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide has a molecular weight of 275.29 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4,4,4-trifluoro-3-methylsulfonylbutyl)propanamide is sourced from PubChem (CID 167018805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).