(3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine

C17H17ClFNO — CID 44625567

IUPAC(3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C17H17ClFNO/c18-14-6-7-16(15(19)10-14)21-17(13-8-9-20-11-13)12-4-2-1-3-5-12/h1-7,10,13,17,20H,8-9,11H2/t13-,17-/m0/s1
InChIKeyQFQJPPPPEDIVLD-GUYCJALGSA-N
MW305.78 g/mol
LogP4.21
Rot. Bonds4

About (3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine

(3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine (PubChem CID 44625567) has the molecular formula C17H17ClFNO and a molecular weight of 305.78 g/mol. Its IUPAC name is (3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine
PubChem CID44625567
Molecular FormulaC17H17ClFNO
Molecular Weight305.78 g/mol
Exact Mass305.10
IUPAC Name(3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C17H17ClFNO/c18-14-6-7-16(15(19)10-14)21-17(13-8-9-20-11-13)12-4-2-1-3-5-12/h1-7,10,13,17,20H,8-9,11H2/t13-,17-/m0/s1
InChIKeyQFQJPPPPEDIVLD-GUYCJALGSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine (CID 44625567) is (3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine is Fc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine?
The InChIKey is QFQJPPPPEDIVLD-GUYCJALGSA-N. The full InChI is InChI=1S/C17H17ClFNO/c18-14-6-7-16(15(19)10-14)21-17(13-8-9-20-11-13)12-4-2-1-3-5-12/h1-7,10,13,17,20H,8-9,11H2/t13-,17-/m0/s1.
What are the key properties of (3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine?
(3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine has a molecular weight of 305.78 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine is sourced from PubChem (CID 44625567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).