1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine

C11H13ClFNO — CID 90124019

IUPAC1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
SMILESCOC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H13ClFNO/c1-15-9-4-5-14(7-9)8-2-3-11(13)10(12)6-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyHTTMNAZQEACDAA-UHFFFAOYSA-N
MW229.68 g/mol
LogP2.70
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine

1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine (PubChem CID 90124019) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
PubChem CID90124019
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
SMILESCOC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H13ClFNO/c1-15-9-4-5-14(7-9)8-2-3-11(13)10(12)6-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyHTTMNAZQEACDAA-UHFFFAOYSA-N
XLogP2.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine (CID 90124019) is 1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine is COC1CCN(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine?
The InChIKey is HTTMNAZQEACDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c1-15-9-4-5-14(7-9)8-2-3-11(13)10(12)6-8/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine?
1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine has a molecular weight of 229.68 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine is sourced from PubChem (CID 90124019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).