1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine

C15H20ClFN2 — CID 63170129

IUPAC1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESFc1cc(CCl)ccc1N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H20ClFN2/c16-10-12-3-4-15(14(17)9-12)19-8-5-13(11-19)18-6-1-2-7-18/h3-4,9,13H,1-2,5-8,10-11H2
InChIKeyBEYHYEHPGGXGSB-UHFFFAOYSA-N
MW282.79 g/mol
LogP3.24
Rot. Bonds3

About 1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine

1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine (PubChem CID 63170129) has the molecular formula C15H20ClFN2 and a molecular weight of 282.79 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
PubChem CID63170129
Molecular FormulaC15H20ClFN2
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESFc1cc(CCl)ccc1N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H20ClFN2/c16-10-12-3-4-15(14(17)9-12)19-8-5-13(11-19)18-6-1-2-7-18/h3-4,9,13H,1-2,5-8,10-11H2
InChIKeyBEYHYEHPGGXGSB-UHFFFAOYSA-N
XLogP3.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine?
The IUPAC name of 1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine (CID 63170129) is 1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine is Fc1cc(CCl)ccc1N1CCC(N2CCCC2)C1.
What is the InChIKey of 1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine?
The InChIKey is BEYHYEHPGGXGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2/c16-10-12-3-4-15(14(17)9-12)19-8-5-13(11-19)18-6-1-2-7-18/h3-4,9,13H,1-2,5-8,10-11H2.
What are the key properties of 1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine?
1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine has a molecular weight of 282.79 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine is sourced from PubChem (CID 63170129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).