2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine

C6H12F3NO2S — CID 81196236

IUPAC2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine
SMILESCC(CN)CS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-5(2-10)3-13(11,12)4-6(7,8)9/h5H,2-4,10H2,1H3
InChIKeyPUBUEAQOIUSQSG-UHFFFAOYSA-N
MW219.23 g/mol
LogP0.56
Rot. Bonds4

About 2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine

2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine (PubChem CID 81196236) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine
PubChem CID81196236
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC Name2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine
SMILESCC(CN)CS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-5(2-10)3-13(11,12)4-6(7,8)9/h5H,2-4,10H2,1H3
InChIKeyPUBUEAQOIUSQSG-UHFFFAOYSA-N
XLogP0.56
TPSA60.16 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 ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine (CID 81196236) is 2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine is CC(CN)CS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine?
The InChIKey is PUBUEAQOIUSQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-5(2-10)3-13(11,12)4-6(7,8)9/h5H,2-4,10H2,1H3.
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine?
2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine has a molecular weight of 219.23 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethylsulfonyl)propan-1-amine is sourced from PubChem (CID 81196236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).