3,3-difluoropyrrolidine-1-carbonyl bromide

C5H6BrF2NO — CID 116991797

IUPAC3,3-difluoropyrrolidine-1-carbonyl bromide
SMILESO=C(Br)N1CCC(F)(F)C1
InChIInChI=1S/C5H6BrF2NO/c6-4(10)9-2-1-5(7,8)3-9/h1-3H2
InChIKeySGYSEVCZWDPTQD-UHFFFAOYSA-N
MW214.01 g/mol
LogP1.84
Rot. Bonds

About 3,3-difluoropyrrolidine-1-carbonyl bromide

3,3-difluoropyrrolidine-1-carbonyl bromide (PubChem CID 116991797) has the molecular formula C5H6BrF2NO and a molecular weight of 214.01 g/mol. Its IUPAC name is 3,3-difluoropyrrolidine-1-carbonyl bromide.

Molecular Properties

Compound Name3,3-difluoropyrrolidine-1-carbonyl bromide
PubChem CID116991797
Molecular FormulaC5H6BrF2NO
Molecular Weight214.01 g/mol
Exact Mass212.96
IUPAC Name3,3-difluoropyrrolidine-1-carbonyl bromide
SMILESO=C(Br)N1CCC(F)(F)C1
InChIInChI=1S/C5H6BrF2NO/c6-4(10)9-2-1-5(7,8)3-9/h1-3H2
InChIKeySGYSEVCZWDPTQD-UHFFFAOYSA-N
XLogP1.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.01
LogP ≤ 51.84
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 bromide?
The IUPAC name of 3,3-difluoropyrrolidine-1-carbonyl bromide (CID 116991797) is 3,3-difluoropyrrolidine-1-carbonyl bromide.
What is the SMILES notation for 3,3-difluoropyrrolidine-1-carbonyl bromide?
The canonical SMILES for 3,3-difluoropyrrolidine-1-carbonyl bromide is O=C(Br)N1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoropyrrolidine-1-carbonyl bromide?
The InChIKey is SGYSEVCZWDPTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrF2NO/c6-4(10)9-2-1-5(7,8)3-9/h1-3H2.
What are the key properties of 3,3-difluoropyrrolidine-1-carbonyl bromide?
3,3-difluoropyrrolidine-1-carbonyl bromide has a molecular weight of 214.01 g/mol, XLogP of 1.84, 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 bromide is sourced from PubChem (CID 116991797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).