N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine

C5H7F3N2O2S — CID 114812561

IUPACN-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine
SMILESC#CCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H7F3N2O2S/c1-2-3-9-13(11,12)10-4-5(6,7)8/h1,9-10H,3-4H2
InChIKeyBKJUMYROEHOIAT-UHFFFAOYSA-N
MW216.18 g/mol
LogP-0.39
Rot. Bonds4

About N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine

N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine (PubChem CID 114812561) has the molecular formula C5H7F3N2O2S and a molecular weight of 216.18 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine
PubChem CID114812561
Molecular FormulaC5H7F3N2O2S
Molecular Weight216.18 g/mol
Exact Mass216.02
IUPAC NameN-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine
SMILESC#CCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H7F3N2O2S/c1-2-3-9-13(11,12)10-4-5(6,7)8/h1,9-10H,3-4H2
InChIKeyBKJUMYROEHOIAT-UHFFFAOYSA-N
XLogP-0.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-trifluoroethylsulfamoylamino)acetonitrile
CID 114807656
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
methyl 2-(2,2,2-trifluoroethylsulfamoylamino)acetate
CID 114811439
tert-butyl N-(2,2,2-trifluoroethylsulfamoyl)carbamate
CID 155097174
4-(2,2,2-trifluoroethylsulfamoylamino)butan-1-ol
CID 106844053
3-methyl-3-(2,2,2-trifluoroethylsulfamoylamino)butan-1-ol
CID 114809835
3-(2,2,2-trifluoroethylsulfamoylamino)propanethioamide
CID 114808305
methyl 6-(2,2,2-trifluoroethylsulfamoylamino)hexanoate
CID 114811435
3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol
CID 114811778

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine?
The IUPAC name of N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine (CID 114812561) is N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine.
What is the SMILES notation for N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine?
The canonical SMILES for N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine is C#CCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine?
The InChIKey is BKJUMYROEHOIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O2S/c1-2-3-9-13(11,12)10-4-5(6,7)8/h1,9-10H,3-4H2.
What are the key properties of N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine?
N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine has a molecular weight of 216.18 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethylsulfamoyl)prop-2-yn-1-amine is sourced from PubChem (CID 114812561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).