1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide

C9H16F3N3O2S — CID 83059875

IUPAC1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide
SMILES[H]/N=C(\N)C1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3N3O2S/c10-9(11,12)4-2-6-18(16,17)15-5-1-3-7(15)8(13)14/h7H,1-6H2,(H3,13,14)
InChIKeyDISMAKQWXLPBGD-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.06
Rot. Bonds5

About 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide

1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide (PubChem CID 83059875) has the molecular formula C9H16F3N3O2S and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide
PubChem CID83059875
Molecular FormulaC9H16F3N3O2S
Molecular Weight287.31 g/mol
Exact Mass287.09
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide
SMILES[H]/N=C(\N)C1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3N3O2S/c10-9(11,12)4-2-6-18(16,17)15-5-1-3-7(15)8(13)14/h7H,1-6H2,(H3,13,14)
InChIKeyDISMAKQWXLPBGD-UHFFFAOYSA-N
XLogP1.06
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.06
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 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide (CID 83059875) is 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide is [H]/N=C(\N)C1CCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide?
The InChIKey is DISMAKQWXLPBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2S/c10-9(11,12)4-2-6-18(16,17)15-5-1-3-7(15)8(13)14/h7H,1-6H2,(H3,13,14).
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide?
1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide has a molecular weight of 287.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide is sourced from PubChem (CID 83059875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).