3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine

C16H15ClF2N2O — CID 66752357

IUPAC3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine
SMILESFc1cc(Cl)cc(F)c1O[C@H](c1cccnc1)C1CCNC1
InChIInChI=1S/C16H15ClF2N2O/c17-12-6-13(18)16(14(19)7-12)22-15(11-3-5-21-9-11)10-2-1-4-20-8-10/h1-2,4,6-8,11,15,21H,3,5,9H2/t11?,15-/m1/s1
InChIKeyZHCKSHGLEPZYFU-JOPIAHFSSA-N
MW324.76 g/mol
LogP3.74
Rot. Bonds4

About 3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine

3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine (PubChem CID 66752357) has the molecular formula C16H15ClF2N2O and a molecular weight of 324.76 g/mol. Its IUPAC name is 3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine.

Molecular Properties

Compound Name3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine
PubChem CID66752357
Molecular FormulaC16H15ClF2N2O
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine
SMILESFc1cc(Cl)cc(F)c1O[C@H](c1cccnc1)C1CCNC1
InChIInChI=1S/C16H15ClF2N2O/c17-12-6-13(18)16(14(19)7-12)22-15(11-3-5-21-9-11)10-2-1-4-20-8-10/h1-2,4,6-8,11,15,21H,3,5,9H2/t11?,15-/m1/s1
InChIKeyZHCKSHGLEPZYFU-JOPIAHFSSA-N
XLogP3.74
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine?
The IUPAC name of 3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine (CID 66752357) is 3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine.
What is the SMILES notation for 3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine?
The canonical SMILES for 3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine is Fc1cc(Cl)cc(F)c1O[C@H](c1cccnc1)C1CCNC1.
What is the InChIKey of 3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine?
The InChIKey is ZHCKSHGLEPZYFU-JOPIAHFSSA-N. The full InChI is InChI=1S/C16H15ClF2N2O/c17-12-6-13(18)16(14(19)7-12)22-15(11-3-5-21-9-11)10-2-1-4-20-8-10/h1-2,4,6-8,11,15,21H,3,5,9H2/t11?,15-/m1/s1.
What are the key properties of 3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine?
3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine has a molecular weight of 324.76 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine is sourced from PubChem (CID 66752357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).