(3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine

C17H16Cl2FNO — CID 71719533

IUPAC(3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1cc(Cl)cc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C17H16Cl2FNO/c18-13-8-14(19)17(15(20)9-13)22-16(12-6-7-21-10-12)11-4-2-1-3-5-11/h1-5,8-9,12,16,21H,6-7,10H2/t12-,16-/m0/s1
InChIKeyIRFOFLZPBFIIGA-LRDDRELGSA-N
MW340.23 g/mol
LogP4.86
Rot. Bonds4

About (3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine

(3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine (PubChem CID 71719533) has the molecular formula C17H16Cl2FNO and a molecular weight of 340.23 g/mol. Its IUPAC name is (3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine
PubChem CID71719533
Molecular FormulaC17H16Cl2FNO
Molecular Weight340.23 g/mol
Exact Mass339.06
IUPAC Name(3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1cc(Cl)cc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C17H16Cl2FNO/c18-13-8-14(19)17(15(20)9-13)22-16(12-6-7-21-10-12)11-4-2-1-3-5-11/h1-5,8-9,12,16,21H,6-7,10H2/t12-,16-/m0/s1
InChIKeyIRFOFLZPBFIIGA-LRDDRELGSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine (CID 71719533) is (3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine is Fc1cc(Cl)cc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine?
The InChIKey is IRFOFLZPBFIIGA-LRDDRELGSA-N. The full InChI is InChI=1S/C17H16Cl2FNO/c18-13-8-14(19)17(15(20)9-13)22-16(12-6-7-21-10-12)11-4-2-1-3-5-11/h1-5,8-9,12,16,21H,6-7,10H2/t12-,16-/m0/s1.
What are the key properties of (3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine?
(3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine has a molecular weight of 340.23 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-(2,4-dichloro-6-fluorophenoxy)-phenylmethyl]pyrrolidine is sourced from PubChem (CID 71719533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).