3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine

C18H20ClFN2O — CID 66752433

IUPAC3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine
SMILESCc1cc(Cl)cc(C)c1O[C@H](c1cncc(F)c1)C1CCNC1
InChIInChI=1S/C18H20ClFN2O/c1-11-5-15(19)6-12(2)17(11)23-18(13-3-4-21-8-13)14-7-16(20)10-22-9-14/h5-7,9-10,13,18,21H,3-4,8H2,1-2H3/t13?,18-/m0/s1
InChIKeyMVAQGZZIZFJNGT-UWBLVGDVSA-N
MW334.82 g/mol
LogP4.22
Rot. Bonds4

About 3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine

3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine (PubChem CID 66752433) has the molecular formula C18H20ClFN2O and a molecular weight of 334.82 g/mol. Its IUPAC name is 3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine.

Molecular Properties

Compound Name3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine
PubChem CID66752433
Molecular FormulaC18H20ClFN2O
Molecular Weight334.82 g/mol
Exact Mass334.12
IUPAC Name3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine
SMILESCc1cc(Cl)cc(C)c1O[C@H](c1cncc(F)c1)C1CCNC1
InChIInChI=1S/C18H20ClFN2O/c1-11-5-15(19)6-12(2)17(11)23-18(13-3-4-21-8-13)14-7-16(20)10-22-9-14/h5-7,9-10,13,18,21H,3-4,8H2,1-2H3/t13?,18-/m0/s1
InChIKeyMVAQGZZIZFJNGT-UWBLVGDVSA-N
XLogP4.22
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 54.22
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-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine?
The IUPAC name of 3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine (CID 66752433) is 3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine.
What is the SMILES notation for 3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine?
The canonical SMILES for 3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine is Cc1cc(Cl)cc(C)c1O[C@H](c1cncc(F)c1)C1CCNC1.
What is the InChIKey of 3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine?
The InChIKey is MVAQGZZIZFJNGT-UWBLVGDVSA-N. The full InChI is InChI=1S/C18H20ClFN2O/c1-11-5-15(19)6-12(2)17(11)23-18(13-3-4-21-8-13)14-7-16(20)10-22-9-14/h5-7,9-10,13,18,21H,3-4,8H2,1-2H3/t13?,18-/m0/s1.
What are the key properties of 3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine?
3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine has a molecular weight of 334.82 g/mol, XLogP of 4.22, 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-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine is sourced from PubChem (CID 66752433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).