3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine

C16H14Cl2F2N2O — CID 66752522

IUPAC3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
SMILESFc1cncc([C@H](Oc2c(Cl)cc(F)cc2Cl)[C@H]2CCNC2)c1
InChIInChI=1S/C16H14Cl2F2N2O/c17-13-4-11(19)5-14(18)16(13)23-15(9-1-2-21-6-9)10-3-12(20)8-22-7-10/h3-5,7-9,15,21H,1-2,6H2/t9-,15+/m0/s1
InChIKeyZHXKUEHIUWMWQS-BJOHPYRUSA-N
MW359.20 g/mol
LogP4.40
Rot. Bonds4

About 3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine

3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine (PubChem CID 66752522) has the molecular formula C16H14Cl2F2N2O and a molecular weight of 359.20 g/mol. Its IUPAC name is 3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine.

Molecular Properties

Compound Name3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
PubChem CID66752522
Molecular FormulaC16H14Cl2F2N2O
Molecular Weight359.20 g/mol
Exact Mass358.05
IUPAC Name3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
SMILESFc1cncc([C@H](Oc2c(Cl)cc(F)cc2Cl)[C@H]2CCNC2)c1
InChIInChI=1S/C16H14Cl2F2N2O/c17-13-4-11(19)5-14(18)16(13)23-15(9-1-2-21-6-9)10-3-12(20)8-22-7-10/h3-5,7-9,15,21H,1-2,6H2/t9-,15+/m0/s1
InChIKeyZHXKUEHIUWMWQS-BJOHPYRUSA-N
XLogP4.40
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
The IUPAC name of 3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine (CID 66752522) is 3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine.
What is the SMILES notation for 3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
The canonical SMILES for 3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine is Fc1cncc([C@H](Oc2c(Cl)cc(F)cc2Cl)[C@H]2CCNC2)c1.
What is the InChIKey of 3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
The InChIKey is ZHXKUEHIUWMWQS-BJOHPYRUSA-N. The full InChI is InChI=1S/C16H14Cl2F2N2O/c17-13-4-11(19)5-14(18)16(13)23-15(9-1-2-21-6-9)10-3-12(20)8-22-7-10/h3-5,7-9,15,21H,1-2,6H2/t9-,15+/m0/s1.
What are the key properties of 3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine has a molecular weight of 359.20 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine is sourced from PubChem (CID 66752522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).