2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile

C4H6F3N3O2S — CID 114807656

IUPAC2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile
SMILESN#CCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C4H6F3N3O2S/c5-4(6,7)3-10-13(11,12)9-2-1-8/h9-10H,2-3H2
InChIKeyCKDGEFRCUBNTQX-UHFFFAOYSA-N
MW217.17 g/mol
LogP-0.50
Rot. Bonds4

About 2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile

2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile (PubChem CID 114807656) has the molecular formula C4H6F3N3O2S and a molecular weight of 217.17 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile
PubChem CID114807656
Molecular FormulaC4H6F3N3O2S
Molecular Weight217.17 g/mol
Exact Mass217.01
IUPAC Name2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile
SMILESN#CCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C4H6F3N3O2S/c5-4(6,7)3-10-13(11,12)9-2-1-8/h9-10H,2-3H2
InChIKeyCKDGEFRCUBNTQX-UHFFFAOYSA-N
XLogP-0.50
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine
CID 114812561
methyl 2-(2,2,2-trifluoroethylsulfamoylamino)acetate
CID 114811439
N-(2,2,2-trifluoroethylsulfamoyl)butan-1-amine
CID 22621393
2,2-difluoro-N'-(2,2,2-trifluoroethylsulfamoyl)propane-1,3-diamine
CID 114811374
2,2-difluoro-3-(2,2,2-trifluoroethylsulfamoylamino)propan-1-ol
CID 106170327
2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
CID 114806866
3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
CID 114808305
4-(2,2,2-trifluoroethylsulfamoylamino)butan-1-ol
CID 106844053
methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate
CID 114811435
3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 103153466
4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 9452221
3-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)butan-1-ol
CID 114809835

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile (CID 114807656) is 2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile is N#CCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile?
The InChIKey is CKDGEFRCUBNTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3N3O2S/c5-4(6,7)3-10-13(11,12)9-2-1-8/h9-10H,2-3H2.
What are the key properties of 2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile?
2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile has a molecular weight of 217.17 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile is sourced from PubChem (CID 114807656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).