1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide

C5H8F3NO3S — CID 87591845

IUPAC1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide
SMILESCN(CC1CO1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO3S/c1-9(2-4-3-12-4)13(10,11)5(6,7)8/h4H,2-3H2,1H3
InChIKeyGBAVAPAQBUMSPN-UHFFFAOYSA-N
MW219.18 g/mol
LogP0.17
Rot. Bonds3

About 1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide

1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide (PubChem CID 87591845) has the molecular formula C5H8F3NO3S and a molecular weight of 219.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide
PubChem CID87591845
Molecular FormulaC5H8F3NO3S
Molecular Weight219.18 g/mol
Exact Mass219.02
IUPAC Name1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide
SMILESCN(CC1CO1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO3S/c1-9(2-4-3-12-4)13(10,11)5(6,7)8/h4H,2-3H2,1H3
InChIKeyGBAVAPAQBUMSPN-UHFFFAOYSA-N
XLogP0.17
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide (CID 87591845) is 1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide is CN(CC1CO1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide?
The InChIKey is GBAVAPAQBUMSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO3S/c1-9(2-4-3-12-4)13(10,11)5(6,7)8/h4H,2-3H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide?
1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide has a molecular weight of 219.18 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide is sourced from PubChem (CID 87591845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).