(3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine

C17H17F2NO — CID 66924540

IUPAC(3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1ccc(OC(c2ccccc2)[C@H]2CCNC2)c(F)c1
InChIInChI=1S/C17H17F2NO/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
InChIKeyKXRRNOJECCYJIA-CWQZNGJJSA-N
MW289.33 g/mol
LogP3.69
Rot. Bonds4

About (3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine

(3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine (PubChem CID 66924540) has the molecular formula C17H17F2NO and a molecular weight of 289.33 g/mol. Its IUPAC name is (3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine
PubChem CID66924540
Molecular FormulaC17H17F2NO
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine
SMILESFc1ccc(OC(c2ccccc2)[C@H]2CCNC2)c(F)c1
InChIInChI=1S/C17H17F2NO/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
InChIKeyKXRRNOJECCYJIA-CWQZNGJJSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine (CID 66924540) is (3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine is Fc1ccc(OC(c2ccccc2)[C@H]2CCNC2)c(F)c1.
What is the InChIKey of (3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine?
The InChIKey is KXRRNOJECCYJIA-CWQZNGJJSA-N. The full InChI is InChI=1S/C17H17F2NO/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-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine?
(3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine has a molecular weight of 289.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine is sourced from PubChem (CID 66924540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).