3-(fluoromethyl)pyrrolidine-1-carbonyl chloride

C6H9ClFNO — CID 146075358

IUPAC3-(fluoromethyl)pyrrolidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCC(CF)C1
InChIInChI=1S/C6H9ClFNO/c7-6(10)9-2-1-5(3-8)4-9/h5H,1-4H2
InChIKeyZRBPJEYBUFXSBN-UHFFFAOYSA-N
MW165.59 g/mol
LogP1.64
Rot. Bonds1

About 3-(fluoromethyl)pyrrolidine-1-carbonyl chloride

3-(fluoromethyl)pyrrolidine-1-carbonyl chloride (PubChem CID 146075358) has the molecular formula C6H9ClFNO and a molecular weight of 165.59 g/mol. Its IUPAC name is 3-(fluoromethyl)pyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name3-(fluoromethyl)pyrrolidine-1-carbonyl chloride
PubChem CID146075358
Molecular FormulaC6H9ClFNO
Molecular Weight165.59 g/mol
Exact Mass165.04
IUPAC Name3-(fluoromethyl)pyrrolidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCC(CF)C1
InChIInChI=1S/C6H9ClFNO/c7-6(10)9-2-1-5(3-8)4-9/h5H,1-4H2
InChIKeyZRBPJEYBUFXSBN-UHFFFAOYSA-N
XLogP1.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.59
LogP ≤ 51.64
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-(fluoromethyl)pyrrolidine-1-carbonyl chloride?
The IUPAC name of 3-(fluoromethyl)pyrrolidine-1-carbonyl chloride (CID 146075358) is 3-(fluoromethyl)pyrrolidine-1-carbonyl chloride.
What is the SMILES notation for 3-(fluoromethyl)pyrrolidine-1-carbonyl chloride?
The canonical SMILES for 3-(fluoromethyl)pyrrolidine-1-carbonyl chloride is O=C(Cl)N1CCC(CF)C1.
What is the InChIKey of 3-(fluoromethyl)pyrrolidine-1-carbonyl chloride?
The InChIKey is ZRBPJEYBUFXSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClFNO/c7-6(10)9-2-1-5(3-8)4-9/h5H,1-4H2.
What are the key properties of 3-(fluoromethyl)pyrrolidine-1-carbonyl chloride?
3-(fluoromethyl)pyrrolidine-1-carbonyl chloride has a molecular weight of 165.59 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)pyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 146075358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).