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

C9H16F3N3O — CID 115514096

IUPACN'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1CCCC(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)4-2-6-15-5-1-3-7(15)8(13)14-16/h7,16H,1-6H2,(H2,13,14)
InChIKeyDLYSZQSTCOJUBI-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.54
Rot. Bonds4

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

N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide (PubChem CID 115514096) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide
PubChem CID115514096
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC NameN'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1CCCC(F)(F)F
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)4-2-6-15-5-1-3-7(15)8(13)14-16/h7,16H,1-6H2,(H2,13,14)
InChIKeyDLYSZQSTCOJUBI-UHFFFAOYSA-N
XLogP1.54
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.54
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide?
The IUPAC name of N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide (CID 115514096) is N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide is NC(=NO)C1CCCN1CCCC(F)(F)F.
What is the InChIKey of N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide?
The InChIKey is DLYSZQSTCOJUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c10-9(11,12)4-2-6-15-5-1-3-7(15)8(13)14-16/h7,16H,1-6H2,(H2,13,14).
What are the key properties of N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide?
N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide has a molecular weight of 239.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide is sourced from PubChem (CID 115514096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).