3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine

C16H15ClF2N2O — CID 66752232

IUPAC3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine
SMILESFc1cncc([C@@H](Oc2ccc(Cl)cc2F)C2CCNC2)c1
InChIInChI=1S/C16H15ClF2N2O/c17-12-1-2-15(14(19)6-12)22-16(10-3-4-20-7-10)11-5-13(18)9-21-8-11/h1-2,5-6,8-10,16,20H,3-4,7H2/t10?,16-/m0/s1
InChIKeyBQBJMHXQPNDVFW-CSPPYYTDSA-N
MW324.76 g/mol
LogP3.74
Rot. Bonds4

About 3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine

3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine (PubChem CID 66752232) has the molecular formula C16H15ClF2N2O and a molecular weight of 324.76 g/mol. Its IUPAC name is 3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine.

Molecular Properties

Compound Name3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine
PubChem CID66752232
Molecular FormulaC16H15ClF2N2O
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine
SMILESFc1cncc([C@@H](Oc2ccc(Cl)cc2F)C2CCNC2)c1
InChIInChI=1S/C16H15ClF2N2O/c17-12-1-2-15(14(19)6-12)22-16(10-3-4-20-7-10)11-5-13(18)9-21-8-11/h1-2,5-6,8-10,16,20H,3-4,7H2/t10?,16-/m0/s1
InChIKeyBQBJMHXQPNDVFW-CSPPYYTDSA-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-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine?
The IUPAC name of 3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine (CID 66752232) is 3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine.
What is the SMILES notation for 3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine?
The canonical SMILES for 3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine is Fc1cncc([C@@H](Oc2ccc(Cl)cc2F)C2CCNC2)c1.
What is the InChIKey of 3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine?
The InChIKey is BQBJMHXQPNDVFW-CSPPYYTDSA-N. The full InChI is InChI=1S/C16H15ClF2N2O/c17-12-1-2-15(14(19)6-12)22-16(10-3-4-20-7-10)11-5-13(18)9-21-8-11/h1-2,5-6,8-10,16,20H,3-4,7H2/t10?,16-/m0/s1.
What are the key properties of 3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine?
3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine 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-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine is sourced from PubChem (CID 66752232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).