(3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine

C18H23ClFNO — CID 134591323

IUPAC(3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)C1CN(C2CCOCC2)C[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C18H23ClFNO/c1-12(2)16-10-21(14-5-7-22-8-6-14)11-17(16)15-4-3-13(19)9-18(15)20/h3-4,9,14,16-17H,1,5-8,10-11H2,2H3/t16?,17-/m0/s1
InChIKeyJBZKQFICJHICLQ-DJNXLDHESA-N
MW323.84 g/mol
LogP4.25
Rot. Bonds3

About (3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine

(3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine (PubChem CID 134591323) has the molecular formula C18H23ClFNO and a molecular weight of 323.84 g/mol. Its IUPAC name is (3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine.

Molecular Properties

Compound Name(3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine
PubChem CID134591323
Molecular FormulaC18H23ClFNO
Molecular Weight323.84 g/mol
Exact Mass323.15
IUPAC Name(3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)C1CN(C2CCOCC2)C[C@H]1c1ccc(Cl)cc1F
InChIInChI=1S/C18H23ClFNO/c1-12(2)16-10-21(14-5-7-22-8-6-14)11-17(16)15-4-3-13(19)9-18(15)20/h3-4,9,14,16-17H,1,5-8,10-11H2,2H3/t16?,17-/m0/s1
InChIKeyJBZKQFICJHICLQ-DJNXLDHESA-N
XLogP4.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine?
The IUPAC name of (3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine (CID 134591323) is (3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine.
What is the SMILES notation for (3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine?
The canonical SMILES for (3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine is C=C(C)C1CN(C2CCOCC2)C[C@H]1c1ccc(Cl)cc1F.
What is the InChIKey of (3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine?
The InChIKey is JBZKQFICJHICLQ-DJNXLDHESA-N. The full InChI is InChI=1S/C18H23ClFNO/c1-12(2)16-10-21(14-5-7-22-8-6-14)11-17(16)15-4-3-13(19)9-18(15)20/h3-4,9,14,16-17H,1,5-8,10-11H2,2H3/t16?,17-/m0/s1.
What are the key properties of (3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine?
(3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine has a molecular weight of 323.84 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)-4-prop-1-en-2-ylpyrrolidine is sourced from PubChem (CID 134591323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).