(3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine

C17H15F4NO — CID 71562836

IUPAC(3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine
SMILESFc1cc(F)c(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F
InChIInChI=1S/C17H15F4NO/c18-12-8-13(19)15(21)17(14(12)20)23-16(11-6-7-22-9-11)10-4-2-1-3-5-10/h1-5,8,11,16,22H,6-7,9H2/t11-,16-/m0/s1
InChIKeyQLILSXLCYHMHMR-ZBEGNZNMSA-N
MW325.31 g/mol
LogP3.97
Rot. Bonds4

About (3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine

(3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine (PubChem CID 71562836) has the molecular formula C17H15F4NO and a molecular weight of 325.31 g/mol. Its IUPAC name is (3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine
PubChem CID71562836
Molecular FormulaC17H15F4NO
Molecular Weight325.31 g/mol
Exact Mass325.11
IUPAC Name(3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine
SMILESFc1cc(F)c(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F
InChIInChI=1S/C17H15F4NO/c18-12-8-13(19)15(21)17(14(12)20)23-16(11-6-7-22-9-11)10-4-2-1-3-5-10/h1-5,8,11,16,22H,6-7,9H2/t11-,16-/m0/s1
InChIKeyQLILSXLCYHMHMR-ZBEGNZNMSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine?
The IUPAC name of (3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine (CID 71562836) is (3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine is Fc1cc(F)c(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F.
What is the InChIKey of (3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine?
The InChIKey is QLILSXLCYHMHMR-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H15F4NO/c18-12-8-13(19)15(21)17(14(12)20)23-16(11-6-7-22-9-11)10-4-2-1-3-5-10/h1-5,8,11,16,22H,6-7,9H2/t11-,16-/m0/s1.
What are the key properties of (3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine?
(3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine has a molecular weight of 325.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-phenyl-(2,3,5,6-tetrafluorophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 71562836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).