N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide

C9H16F3N3O3S — CID 83058109

IUPACN'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3N3O3S/c10-9(11,12)4-2-6-19(17,18)15-5-1-3-7(15)8(13)14-16/h7,16H,1-6H2,(H2,13,14)
InChIKeyNWTFOKRIKLADRI-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.87
Rot. Bonds5

About N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide

N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide (PubChem CID 83058109) has the molecular formula C9H16F3N3O3S and a molecular weight of 303.31 g/mol. Its IUPAC name is N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide
PubChem CID83058109
Molecular FormulaC9H16F3N3O3S
Molecular Weight303.31 g/mol
Exact Mass303.09
IUPAC NameN'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3N3O3S/c10-9(11,12)4-2-6-19(17,18)15-5-1-3-7(15)8(13)14-16/h7,16H,1-6H2,(H2,13,14)
InChIKeyNWTFOKRIKLADRI-UHFFFAOYSA-N
XLogP0.87
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.87
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(Difluoromethylsulfonyl)pyrrolidine-2-carboximidamide
CID 64414906
1-(difluoromethylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036012
2-[cyclopentyl(difluoromethylsulfonyl)amino]-N'-hydroxyethanimidamide
CID 77044678
2-[cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]-N'-hydroxyethanimidamide
CID 83047158
N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboximidamide
CID 83058246
2-[Cyclopentyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83058408
N'-hydroxy-2-[propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83059114
N'-hydroxy-2-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83059581
1-(4,4,4-Trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide
CID 83059875
1-Butylsulfonylpyrrolidine-2-carboximidamide
CID 64414058
1-Propan-2-ylsulfonylpyrrolidine-2-carboximidamide
CID 64414061
1-Propylsulfonylpyrrolidine-2-carboximidamide
CID 64414480

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide?
The IUPAC name of N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide (CID 83058109) is N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide is NC(=NO)C1CCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide?
The InChIKey is NWTFOKRIKLADRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O3S/c10-9(11,12)4-2-6-19(17,18)15-5-1-3-7(15)8(13)14-16/h7,16H,1-6H2,(H2,13,14).
What are the key properties of N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide?
N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide has a molecular weight of 303.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-2-carboximidamide is sourced from PubChem (CID 83058109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).