3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide

C7H14F3N3O2S — CID 83059742

IUPAC3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
SMILES[H]/N=C(\N)CCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C7H14F3N3O2S/c8-7(9,10)3-1-5-16(14,15)13-4-2-6(11)12/h13H,1-5H2,(H3,11,12)
InChIKeyPBSUGFBDJCTAKO-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.57
Rot. Bonds7

About 3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide

3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide (PubChem CID 83059742) has the molecular formula C7H14F3N3O2S and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
PubChem CID83059742
Molecular FormulaC7H14F3N3O2S
Molecular Weight261.27 g/mol
Exact Mass261.08
IUPAC Name3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
SMILES[H]/N=C(\N)CCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C7H14F3N3O2S/c8-7(9,10)3-1-5-16(14,15)13-4-2-6(11)12/h13H,1-5H2,(H3,11,12)
InChIKeyPBSUGFBDJCTAKO-UHFFFAOYSA-N
XLogP0.57
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(Difluoromethylsulfonylamino)butanimidamide
CID 64407177
3-(Difluoromethylsulfonylamino)-2-methylpropanimidamide
CID 64407804
3-(Difluoromethylsulfonylamino)propanimidamide
CID 64407945
3-(Difluoromethylsulfonylamino)butanimidamide
CID 64408323
5-(Difluoromethylsulfonylamino)pentanimidamide
CID 64421177
3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide
CID 76953246
N'-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)ethanimidamide
CID 83058108
4-(4,4,4-Trifluorobutylsulfonylamino)butanimidamide
CID 83058260
5-(4,4,4-Trifluorobutylsulfonylamino)pentanimidamide
CID 83058261
2-Methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
CID 83058406
3-(4,4,4-Trifluorobutylsulfonylamino)butanimidamide
CID 83058820
2-(4,4,4-Trifluorobutylsulfonylamino)propanimidamide
CID 83058952

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide (CID 83059742) is 3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide.
What is the SMILES notation for 3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The canonical SMILES for 3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide is [H]/N=C(\N)CCNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The InChIKey is PBSUGFBDJCTAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3O2S/c8-7(9,10)3-1-5-16(14,15)13-4-2-6(11)12/h13H,1-5H2,(H3,11,12).
What are the key properties of 3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide has a molecular weight of 261.27 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylsulfonylamino)propanimidamide is sourced from PubChem (CID 83059742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).