2,2-difluoropyrrolidine-1-carbonyl fluoride

C5H6F3NO — CID 45081322

IUPAC2,2-difluoropyrrolidine-1-carbonyl fluoride
SMILESO=C(F)N1CCCC1(F)F
InChIInChI=1S/C5H6F3NO/c6-4(10)9-3-1-2-5(9,7)8/h1-3H2
InChIKeyCPLBGVKZLXABBF-UHFFFAOYSA-N
MW153.10 g/mol
LogP1.76
Rot. Bonds

About 2,2-difluoropyrrolidine-1-carbonyl fluoride

2,2-difluoropyrrolidine-1-carbonyl fluoride (PubChem CID 45081322) has the molecular formula C5H6F3NO and a molecular weight of 153.10 g/mol. Its IUPAC name is 2,2-difluoropyrrolidine-1-carbonyl fluoride.

Molecular Properties

Compound Name2,2-difluoropyrrolidine-1-carbonyl fluoride
PubChem CID45081322
Molecular FormulaC5H6F3NO
Molecular Weight153.10 g/mol
Exact Mass153.04
IUPAC Name2,2-difluoropyrrolidine-1-carbonyl fluoride
SMILESO=C(F)N1CCCC1(F)F
InChIInChI=1S/C5H6F3NO/c6-4(10)9-3-1-2-5(9,7)8/h1-3H2
InChIKeyCPLBGVKZLXABBF-UHFFFAOYSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.10
LogP ≤ 51.76
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 2,2-difluoropyrrolidine-1-carbonyl fluoride?
The IUPAC name of 2,2-difluoropyrrolidine-1-carbonyl fluoride (CID 45081322) is 2,2-difluoropyrrolidine-1-carbonyl fluoride.
What is the SMILES notation for 2,2-difluoropyrrolidine-1-carbonyl fluoride?
The canonical SMILES for 2,2-difluoropyrrolidine-1-carbonyl fluoride is O=C(F)N1CCCC1(F)F.
What is the InChIKey of 2,2-difluoropyrrolidine-1-carbonyl fluoride?
The InChIKey is CPLBGVKZLXABBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO/c6-4(10)9-3-1-2-5(9,7)8/h1-3H2.
What are the key properties of 2,2-difluoropyrrolidine-1-carbonyl fluoride?
2,2-difluoropyrrolidine-1-carbonyl fluoride has a molecular weight of 153.10 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropyrrolidine-1-carbonyl fluoride is sourced from PubChem (CID 45081322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).