(3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine

C17H15Cl2F2NO — CID 71562719

IUPAC(3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1cc(F)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIInChI=1S/C17H15Cl2F2NO/c18-14-12(20)8-13(21)15(19)17(14)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-/m1/s1
InChIKeyIJNSXDVGJQEXPC-BDJLRTHQSA-N
MW358.22 g/mol
LogP5.00
Rot. Bonds4

About (3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine

(3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine (PubChem CID 71562719) has the molecular formula C17H15Cl2F2NO and a molecular weight of 358.22 g/mol. Its IUPAC name is (3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine
PubChem CID71562719
Molecular FormulaC17H15Cl2F2NO
Molecular Weight358.22 g/mol
Exact Mass357.05
IUPAC Name(3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1cc(F)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIInChI=1S/C17H15Cl2F2NO/c18-14-12(20)8-13(21)15(19)17(14)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-/m1/s1
InChIKeyIJNSXDVGJQEXPC-BDJLRTHQSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.22
LogP ≤ 55.00
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 (3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine?
The IUPAC name of (3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine (CID 71562719) is (3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine.
What is the SMILES notation for (3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine?
The canonical SMILES for (3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine is Fc1cc(F)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl.
What is the InChIKey of (3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine?
The InChIKey is IJNSXDVGJQEXPC-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H15Cl2F2NO/c18-14-12(20)8-13(21)15(19)17(14)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-/m1/s1.
What are the key properties of (3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine?
(3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine has a molecular weight of 358.22 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(S)-(2,6-dichloro-3,5-difluorophenoxy)-phenylmethyl]pyrrolidine is sourced from PubChem (CID 71562719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).