2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide

C10H19F3N4O2S — CID 83058675

IUPAC2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide
SMILES[H]/N=C(\N)CN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N4O2S/c11-10(12,13)2-1-7-20(18,19)17-5-3-16(4-6-17)8-9(14)15/h1-8H2,(H3,14,15)
InChIKeyVRJVZWCCKJMBMC-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.21
Rot. Bonds6

About 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide

2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide (PubChem CID 83058675) has the molecular formula C10H19F3N4O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide
PubChem CID83058675
Molecular FormulaC10H19F3N4O2S
Molecular Weight316.35 g/mol
Exact Mass316.12
IUPAC Name2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide
SMILES[H]/N=C(\N)CN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N4O2S/c11-10(12,13)2-1-7-20(18,19)17-5-3-16(4-6-17)8-9(14)15/h1-8H2,(H3,14,15)
InChIKeyVRJVZWCCKJMBMC-UHFFFAOYSA-N
XLogP0.21
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide?
The IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide (CID 83058675) is 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide is [H]/N=C(\N)CN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide?
The InChIKey is VRJVZWCCKJMBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N4O2S/c11-10(12,13)2-1-7-20(18,19)17-5-3-16(4-6-17)8-9(14)15/h1-8H2,(H3,14,15).
What are the key properties of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide?
2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide has a molecular weight of 316.35 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide is sourced from PubChem (CID 83058675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).