2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide

C7H14F3N3O2S — CID 83058952

IUPAC2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
SMILES[H]/N=C(\N)C(C)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C7H14F3N3O2S/c1-5(6(11)12)13-16(14,15)4-2-3-7(8,9)10/h5,13H,2-4H2,1H3,(H3,11,12)
InChIKeyKVPVCKMOILEAIP-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.57
Rot. Bonds6

About 2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide

2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide (PubChem CID 83058952) has the molecular formula C7H14F3N3O2S and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
PubChem CID83058952
Molecular FormulaC7H14F3N3O2S
Molecular Weight261.27 g/mol
Exact Mass261.08
IUPAC Name2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide
SMILES[H]/N=C(\N)C(C)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C7H14F3N3O2S/c1-5(6(11)12)13-16(14,15)4-2-3-7(8,9)10/h5,13H,2-4H2,1H3,(H3,11,12)
InChIKeyKVPVCKMOILEAIP-UHFFFAOYSA-N
XLogP0.57
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide (CID 83058952) is 2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide is [H]/N=C(\N)C(C)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
The InChIKey is KVPVCKMOILEAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3O2S/c1-5(6(11)12)13-16(14,15)4-2-3-7(8,9)10/h5,13H,2-4H2,1H3,(H3,11,12).
What are the key properties of 2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide?
2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide has a molecular weight of 261.27 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfonylamino)propanimidamide is sourced from PubChem (CID 83058952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).