4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide

C6H11F2N3O — CID 121204084

IUPAC4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(F)(F)CC1CO
InChIInChI=1S/C6H11F2N3O/c7-6(8)1-4(2-12)11(3-6)5(9)10/h4,12H,1-3H2,(H3,9,10)
InChIKeyXTZWYWKYJRFBGJ-UHFFFAOYSA-N
MW179.17 g/mol
LogP-0.42
Rot. Bonds1

About 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide

4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 121204084) has the molecular formula C6H11F2N3O and a molecular weight of 179.17 g/mol. Its IUPAC name is 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide
PubChem CID121204084
Molecular FormulaC6H11F2N3O
Molecular Weight179.17 g/mol
Exact Mass179.09
IUPAC Name4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(F)(F)CC1CO
InChIInChI=1S/C6H11F2N3O/c7-6(8)1-4(2-12)11(3-6)5(9)10/h4,12H,1-3H2,(H3,9,10)
InChIKeyXTZWYWKYJRFBGJ-UHFFFAOYSA-N
XLogP-0.42
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide (CID 121204084) is 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CC(F)(F)CC1CO.
What is the InChIKey of 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is XTZWYWKYJRFBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2N3O/c7-6(8)1-4(2-12)11(3-6)5(9)10/h4,12H,1-3H2,(H3,9,10).
What are the key properties of 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide?
4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 179.17 g/mol, XLogP of -0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 121204084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).