(3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium

C5H9F2N — CID 123412539

IUPAC(3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium
SMILES[CH2-][NH+]1C[C@@H](F)[C@H](F)C1
InChIInChI=1S/C5H9F2N/c1-8-2-4(6)5(7)3-8/h4-5,8H,1-3H2/t4-,5-/m1/s1
InChIKeyOBDCXGBGCLGNEG-RFZPGFLSSA-N
MW121.13 g/mol
LogP-0.65
Rot. Bonds

About (3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium

(3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium (PubChem CID 123412539) has the molecular formula C5H9F2N and a molecular weight of 121.13 g/mol. Its IUPAC name is (3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium.

Molecular Properties

Compound Name(3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium
PubChem CID123412539
Molecular FormulaC5H9F2N
Molecular Weight121.13 g/mol
Exact Mass121.07
IUPAC Name(3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium
SMILES[CH2-][NH+]1C[C@@H](F)[C@H](F)C1
InChIInChI=1S/C5H9F2N/c1-8-2-4(6)5(7)3-8/h4-5,8H,1-3H2/t4-,5-/m1/s1
InChIKeyOBDCXGBGCLGNEG-RFZPGFLSSA-N
XLogP-0.65
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.13
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium?
The IUPAC name of (3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium (CID 123412539) is (3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium.
What is the SMILES notation for (3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium?
The canonical SMILES for (3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium is [CH2-][NH+]1C[C@@H](F)[C@H](F)C1.
What is the InChIKey of (3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium?
The InChIKey is OBDCXGBGCLGNEG-RFZPGFLSSA-N. The full InChI is InChI=1S/C5H9F2N/c1-8-2-4(6)5(7)3-8/h4-5,8H,1-3H2/t4-,5-/m1/s1.
What are the key properties of (3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium?
(3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium has a molecular weight of 121.13 g/mol, XLogP of -0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-difluoro-1-methanidylpyrrolidin-1-ium is sourced from PubChem (CID 123412539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).