3,3-difluoropyrrolidine-1-carbonyl chloride

C5H6ClF2NO — CID 59009373

IUPAC3,3-difluoropyrrolidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCC(F)(F)C1
InChIInChI=1S/C5H6ClF2NO/c6-4(10)9-2-1-5(7,8)3-9/h1-3H2
InChIKeyBJJAQWMLYMOSNG-UHFFFAOYSA-N
MW169.56 g/mol
LogP1.69
Rot. Bonds

About 3,3-difluoropyrrolidine-1-carbonyl chloride

3,3-difluoropyrrolidine-1-carbonyl chloride (PubChem CID 59009373) has the molecular formula C5H6ClF2NO and a molecular weight of 169.56 g/mol. Its IUPAC name is 3,3-difluoropyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name3,3-difluoropyrrolidine-1-carbonyl chloride
PubChem CID59009373
Molecular FormulaC5H6ClF2NO
Molecular Weight169.56 g/mol
Exact Mass169.01
IUPAC Name3,3-difluoropyrrolidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCC(F)(F)C1
InChIInChI=1S/C5H6ClF2NO/c6-4(10)9-2-1-5(7,8)3-9/h1-3H2
InChIKeyBJJAQWMLYMOSNG-UHFFFAOYSA-N
XLogP1.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.56
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoropyrrolidine-1-carbonyl chloride?
The IUPAC name of 3,3-difluoropyrrolidine-1-carbonyl chloride (CID 59009373) is 3,3-difluoropyrrolidine-1-carbonyl chloride.
What is the SMILES notation for 3,3-difluoropyrrolidine-1-carbonyl chloride?
The canonical SMILES for 3,3-difluoropyrrolidine-1-carbonyl chloride is O=C(Cl)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoropyrrolidine-1-carbonyl chloride?
The InChIKey is BJJAQWMLYMOSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClF2NO/c6-4(10)9-2-1-5(7,8)3-9/h1-3H2.
What are the key properties of 3,3-difluoropyrrolidine-1-carbonyl chloride?
3,3-difluoropyrrolidine-1-carbonyl chloride has a molecular weight of 169.56 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoropyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 59009373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).