3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride

C5H4ClF4NO — CID 131188739

IUPAC3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride
SMILESO=C(Cl)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C5H4ClF4NO/c6-3(12)11-1-4(7,8)5(9,10)2-11/h1-2H2
InChIKeyGUQBRSURUHKJBB-UHFFFAOYSA-N
MW205.54 g/mol
LogP1.93
Rot. Bonds

About 3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride

3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride (PubChem CID 131188739) has the molecular formula C5H4ClF4NO and a molecular weight of 205.54 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride
PubChem CID131188739
Molecular FormulaC5H4ClF4NO
Molecular Weight205.54 g/mol
Exact Mass204.99
IUPAC Name3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride
SMILESO=C(Cl)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C5H4ClF4NO/c6-3(12)11-1-4(7,8)5(9,10)2-11/h1-2H2
InChIKeyGUQBRSURUHKJBB-UHFFFAOYSA-N
XLogP1.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.54
LogP ≤ 51.93
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-Difluoropyrrolidine-1-carbonyl chloride
CID 59009373
2,2-Difluoropyrrolidine-1-carbonyl fluoride
CID 45081322
2-(Trifluoromethyl)pyrrolidine-1-carbonyl chloride
CID 88541375
3,3-Difluoropyrrolidine-1-carbonyl fluoride
CID 90144291
3,3,4,4-Tetrafluoropyrrolidine-1-carbaldehyde
CID 130706010
(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl chloride
CID 156736284
3-Fluoropyrrolidine-1-carbonyl chloride
CID 175546868
(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl chloride
CID 165788079
(3S)-3-fluoropyrrolidine-1-carbonyl chloride
CID 167738269
(3R)-3-fluoropyrrolidine-1-carbonyl chloride
CID 167742626

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride?
The IUPAC name of 3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride (CID 131188739) is 3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride.
What is the SMILES notation for 3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride?
The canonical SMILES for 3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride is O=C(Cl)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride?
The InChIKey is GUQBRSURUHKJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF4NO/c6-3(12)11-1-4(7,8)5(9,10)2-11/h1-2H2.
What are the key properties of 3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride?
3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride has a molecular weight of 205.54 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoropyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 131188739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).