3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide

C8H16F3N3O2S — CID 83059598

IUPAC3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3N3O2S/c1-14(5-3-7(12)13)17(15,16)6-2-4-8(9,10)11/h2-6H2,1H3,(H3,12,13)
InChIKeyRDQHHBDCSWEEKV-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.92
Rot. Bonds7

About 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide

3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide (PubChem CID 83059598) has the molecular formula C8H16F3N3O2S and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
PubChem CID83059598
Molecular FormulaC8H16F3N3O2S
Molecular Weight275.30 g/mol
Exact Mass275.09
IUPAC Name3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H16F3N3O2S/c1-14(5-3-7(12)13)17(15,16)6-2-4-8(9,10)11/h2-6H2,1H3,(H3,12,13)
InChIKeyRDQHHBDCSWEEKV-UHFFFAOYSA-N
XLogP0.92
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
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 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The IUPAC name of 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide (CID 83059598) is 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide.
What is the SMILES notation for 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The canonical SMILES for 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide is [H]/N=C(\N)CCN(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The InChIKey is RDQHHBDCSWEEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O2S/c1-14(5-3-7(12)13)17(15,16)6-2-4-8(9,10)11/h2-6H2,1H3,(H3,12,13).
What are the key properties of 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide has a molecular weight of 275.30 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide is sourced from PubChem (CID 83059598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).