3-(2,2-difluoroethylsulfonyl)propan-1-amine

C5H11F2NO2S — CID 58684666

IUPAC3-(2,2-difluoroethylsulfonyl)propan-1-amine
SMILESNCCCS(=O)(=O)CC(F)F
InChIInChI=1S/C5H11F2NO2S/c6-5(7)4-11(9,10)3-1-2-8/h5H,1-4,8H2
InChIKeyPMLLTUOKLPWLHW-UHFFFAOYSA-N
MW187.21 g/mol
LogP0.02
Rot. Bonds5

About 3-(2,2-difluoroethylsulfonyl)propan-1-amine

3-(2,2-difluoroethylsulfonyl)propan-1-amine (PubChem CID 58684666) has the molecular formula C5H11F2NO2S and a molecular weight of 187.21 g/mol. Its IUPAC name is 3-(2,2-difluoroethylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethylsulfonyl)propan-1-amine
PubChem CID58684666
Molecular FormulaC5H11F2NO2S
Molecular Weight187.21 g/mol
Exact Mass187.05
IUPAC Name3-(2,2-difluoroethylsulfonyl)propan-1-amine
SMILESNCCCS(=O)(=O)CC(F)F
InChIInChI=1S/C5H11F2NO2S/c6-5(7)4-11(9,10)3-1-2-8/h5H,1-4,8H2
InChIKeyPMLLTUOKLPWLHW-UHFFFAOYSA-N
XLogP0.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylsulfonyl)propan-1-amine?
The IUPAC name of 3-(2,2-difluoroethylsulfonyl)propan-1-amine (CID 58684666) is 3-(2,2-difluoroethylsulfonyl)propan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethylsulfonyl)propan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethylsulfonyl)propan-1-amine is NCCCS(=O)(=O)CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethylsulfonyl)propan-1-amine?
The InChIKey is PMLLTUOKLPWLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F2NO2S/c6-5(7)4-11(9,10)3-1-2-8/h5H,1-4,8H2.
What are the key properties of 3-(2,2-difluoroethylsulfonyl)propan-1-amine?
3-(2,2-difluoroethylsulfonyl)propan-1-amine has a molecular weight of 187.21 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylsulfonyl)propan-1-amine is sourced from PubChem (CID 58684666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).