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

C17H17ClFNO — CID 71562591

IUPAC(3S)-3-[(R)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C17H17ClFNO/c18-15-10-14(19)6-7-16(15)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
InChIKeyGFBHUZKPXOPMMX-GUYCJALGSA-N
MW305.78 g/mol
LogP4.21
Rot. Bonds4

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

(3S)-3-[(R)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine (PubChem CID 71562591) has the molecular formula C17H17ClFNO and a molecular weight of 305.78 g/mol. Its IUPAC name is (3S)-3-[(R)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(R)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine
PubChem CID71562591
Molecular FormulaC17H17ClFNO
Molecular Weight305.78 g/mol
Exact Mass305.10
IUPAC Name(3S)-3-[(R)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C17H17ClFNO/c18-15-10-14(19)6-7-16(15)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
InChIKeyGFBHUZKPXOPMMX-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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Related Compounds

CID 44625568
CID 44625568
CID 44625569
CID 44625569
CID 44625571
CID 44625571
CID 71562833
CID 71562833
CID 71562372
CID 71562372
CID 71562376
CID 71562376
CID 71562478
CID 71562478
CID 71562586
CID 71562586
CID 71562589
CID 71562589
CID 71562592
CID 71562592
CID 71562593
CID 71562593
CID 71562713
CID 71562713

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(R)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine (CID 71562591) is (3S)-3-[(R)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(R)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(R)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine is Fc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(Cl)c1.
What is the InChIKey of (3S)-3-[(R)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine?
The InChIKey is GFBHUZKPXOPMMX-GUYCJALGSA-N. The full InChI is InChI=1S/C17H17ClFNO/c18-15-10-14(19)6-7-16(15)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)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine?
(3S)-3-[(R)-(2-chloro-4-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)-(2-chloro-4-fluorophenoxy)-phenylmethyl]pyrrolidine is sourced from PubChem (CID 71562591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).