1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine

C6H12F3NO2S — CID 64629894

IUPAC1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCC(CS(C)(=O)=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-5(3-13(2,11)12)10-4-6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyXFODVWURHKPZOI-UHFFFAOYSA-N
MW219.23 g/mol
LogP0.57
Rot. Bonds4

About 1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine

1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine (PubChem CID 64629894) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine
PubChem CID64629894
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC Name1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCC(CS(C)(=O)=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-5(3-13(2,11)12)10-4-6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyXFODVWURHKPZOI-UHFFFAOYSA-N
XLogP0.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine?
The IUPAC name of 1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine (CID 64629894) is 1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine.
What is the SMILES notation for 1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine?
The canonical SMILES for 1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine is CC(CS(C)(=O)=O)NCC(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine?
The InChIKey is XFODVWURHKPZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-5(3-13(2,11)12)10-4-6(7,8)9/h5,10H,3-4H2,1-2H3.
What are the key properties of 1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine?
1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine has a molecular weight of 219.23 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(2,2,2-trifluoroethyl)propan-2-amine is sourced from PubChem (CID 64629894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).