2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole

C14H12Cl2F2N2O2 — CID 87135408

IUPAC2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole
SMILESFc1cc(F)c(Cl)c(OC(c2ncco2)[C@H]2CCNC2)c1Cl
InChIInChI=1S/C14H12Cl2F2N2O2/c15-10-8(17)5-9(18)11(16)13(10)22-12(7-1-2-19-6-7)14-20-3-4-21-14/h3-5,7,12,19H,1-2,6H2/t7-,12?/m0/s1
InChIKeyWLGXILCGQPCBGD-KAJCPDDVSA-N
MW349.16 g/mol
LogP3.99
Rot. Bonds4

About 2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole

2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole (PubChem CID 87135408) has the molecular formula C14H12Cl2F2N2O2 and a molecular weight of 349.16 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole
PubChem CID87135408
Molecular FormulaC14H12Cl2F2N2O2
Molecular Weight349.16 g/mol
Exact Mass348.02
IUPAC Name2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole
SMILESFc1cc(F)c(Cl)c(OC(c2ncco2)[C@H]2CCNC2)c1Cl
InChIInChI=1S/C14H12Cl2F2N2O2/c15-10-8(17)5-9(18)11(16)13(10)22-12(7-1-2-19-6-7)14-20-3-4-21-14/h3-5,7,12,19H,1-2,6H2/t7-,12?/m0/s1
InChIKeyWLGXILCGQPCBGD-KAJCPDDVSA-N
XLogP3.99
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole (CID 87135408) is 2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole is Fc1cc(F)c(Cl)c(OC(c2ncco2)[C@H]2CCNC2)c1Cl.
What is the InChIKey of 2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole?
The InChIKey is WLGXILCGQPCBGD-KAJCPDDVSA-N. The full InChI is InChI=1S/C14H12Cl2F2N2O2/c15-10-8(17)5-9(18)11(16)13(10)22-12(7-1-2-19-6-7)14-20-3-4-21-14/h3-5,7,12,19H,1-2,6H2/t7-,12?/m0/s1.
What are the key properties of 2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole?
2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole has a molecular weight of 349.16 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 87135408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).