3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride

C11H11ClFNO — CID 87841147

IUPAC3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride
SMILESO=C(Cl)c1cc(F)cc(N2CCCC2)c1
InChIInChI=1S/C11H11ClFNO/c12-11(15)8-5-9(13)7-10(6-8)14-3-1-2-4-14/h5-7H,1-4H2
InChIKeyLESSXUKCZWQGGC-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.80
Rot. Bonds2

About 3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride

3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride (PubChem CID 87841147) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride.

Molecular Properties

Compound Name3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride
PubChem CID87841147
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride
SMILESO=C(Cl)c1cc(F)cc(N2CCCC2)c1
InChIInChI=1S/C11H11ClFNO/c12-11(15)8-5-9(13)7-10(6-8)14-3-1-2-4-14/h5-7H,1-4H2
InChIKeyLESSXUKCZWQGGC-UHFFFAOYSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride?
The IUPAC name of 3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride (CID 87841147) is 3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride.
What is the SMILES notation for 3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride?
The canonical SMILES for 3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride is O=C(Cl)c1cc(F)cc(N2CCCC2)c1.
What is the InChIKey of 3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride?
The InChIKey is LESSXUKCZWQGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c12-11(15)8-5-9(13)7-10(6-8)14-3-1-2-4-14/h5-7H,1-4H2.
What are the key properties of 3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride?
3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride has a molecular weight of 227.67 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride is sourced from PubChem (CID 87841147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).