3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile

C5H8F3N3O2S — CID 114807835

IUPAC3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
SMILESN#CCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H8F3N3O2S/c6-5(7,8)4-11-14(12,13)10-3-1-2-9/h10-11H,1,3-4H2
InChIKeyWZCISGJZGNGHDS-UHFFFAOYSA-N
MW231.20 g/mol
LogP-0.11
Rot. Bonds5

About 3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile

3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile (PubChem CID 114807835) has the molecular formula C5H8F3N3O2S and a molecular weight of 231.20 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
PubChem CID114807835
Molecular FormulaC5H8F3N3O2S
Molecular Weight231.20 g/mol
Exact Mass231.03
IUPAC Name3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile
SMILESN#CCCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H8F3N3O2S/c6-5(7,8)4-11-14(12,13)10-3-1-2-9/h10-11H,1,3-4H2
InChIKeyWZCISGJZGNGHDS-UHFFFAOYSA-N
XLogP-0.11
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile (CID 114807835) is 3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile is N#CCCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
The InChIKey is WZCISGJZGNGHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3N3O2S/c6-5(7,8)4-11-14(12,13)10-3-1-2-9/h10-11H,1,3-4H2.
What are the key properties of 3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile?
3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile has a molecular weight of 231.20 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfamoylamino)propanenitrile is sourced from PubChem (CID 114807835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).