(5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine

C18H16F5NO — CID 86663101

IUPAC(5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2[C@H](c3cccc(F)c3)CC(F)(F)C2(F)F)cc1
InChIInChI=1S/C18H16F5NO/c1-25-15-7-5-12(6-8-15)11-24-16(10-17(20,21)18(24,22)23)13-3-2-4-14(19)9-13/h2-9,16H,10-11H2,1H3/t16-/m0/s1
InChIKeyLBYSONUSLYDJQO-INIZCTEOSA-N
MW357.32 g/mol
LogP5.01
Rot. Bonds4

About (5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine

(5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine (PubChem CID 86663101) has the molecular formula C18H16F5NO and a molecular weight of 357.32 g/mol. Its IUPAC name is (5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
PubChem CID86663101
Molecular FormulaC18H16F5NO
Molecular Weight357.32 g/mol
Exact Mass357.12
IUPAC Name(5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1ccc(CN2[C@H](c3cccc(F)c3)CC(F)(F)C2(F)F)cc1
InChIInChI=1S/C18H16F5NO/c1-25-15-7-5-12(6-8-15)11-24-16(10-17(20,21)18(24,22)23)13-3-2-4-14(19)9-13/h2-9,16H,10-11H2,1H3/t16-/m0/s1
InChIKeyLBYSONUSLYDJQO-INIZCTEOSA-N
XLogP5.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.32
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of (5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine (CID 86663101) is (5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for (5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for (5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine is COc1ccc(CN2[C@H](c3cccc(F)c3)CC(F)(F)C2(F)F)cc1.
What is the InChIKey of (5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is LBYSONUSLYDJQO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16F5NO/c1-25-15-7-5-12(6-8-15)11-24-16(10-17(20,21)18(24,22)23)13-3-2-4-14(19)9-13/h2-9,16H,10-11H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine?
(5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 357.32 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2,3,3-tetrafluoro-5-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 86663101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).