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

C17H16ClF2NO — CID 44625569

IUPAC(3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1ccc(F)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIInChI=1S/C17H16ClF2NO/c18-15-13(19)6-7-14(20)17(15)22-16(12-8-9-21-10-12)11-4-2-1-3-5-11/h1-7,12,16,21H,8-10H2/t12-,16-/m1/s1
InChIKeyDPINDTNFGDXWLU-MLGOLLRUSA-N
MW323.77 g/mol
LogP4.35
Rot. Bonds4

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

(3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine (PubChem CID 44625569) has the molecular formula C17H16ClF2NO and a molecular weight of 323.77 g/mol. Its IUPAC name is (3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine
PubChem CID44625569
Molecular FormulaC17H16ClF2NO
Molecular Weight323.77 g/mol
Exact Mass323.09
IUPAC Name(3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1ccc(F)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIInChI=1S/C17H16ClF2NO/c18-15-13(19)6-7-14(20)17(15)22-16(12-8-9-21-10-12)11-4-2-1-3-5-11/h1-7,12,16,21H,8-10H2/t12-,16-/m1/s1
InChIKeyDPINDTNFGDXWLU-MLGOLLRUSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 54.35
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-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine?
The IUPAC name of (3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine (CID 44625569) is (3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine.
What is the SMILES notation for (3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine?
The canonical SMILES for (3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine is Fc1ccc(F)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl.
What is the InChIKey of (3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine?
The InChIKey is DPINDTNFGDXWLU-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H16ClF2NO/c18-15-13(19)6-7-14(20)17(15)22-16(12-8-9-21-10-12)11-4-2-1-3-5-11/h1-7,12,16,21H,8-10H2/t12-,16-/m1/s1.
What are the key properties of (3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine?
(3R)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine has a molecular weight of 323.77 g/mol, XLogP of 4.35, 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-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine is sourced from PubChem (CID 44625569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).