6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol

C18H17F2NO4 — CID 2795633

IUPAC6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1C(c1cc(F)cc(F)c1)N1CCOCC1)OCO2
InChIInChI=1S/C18H17F2NO4/c19-12-5-11(6-13(20)7-12)18(21-1-3-23-4-2-21)14-8-16-17(9-15(14)22)25-10-24-16/h5-9,18,22H,1-4,10H2
InChIKeyOOAHSJSAORNKHG-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.82
Rot. Bonds3

About 6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol

6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol (PubChem CID 2795633) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is 6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
PubChem CID2795633
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1C(c1cc(F)cc(F)c1)N1CCOCC1)OCO2
InChIInChI=1S/C18H17F2NO4/c19-12-5-11(6-13(20)7-12)18(21-1-3-23-4-2-21)14-8-16-17(9-15(14)22)25-10-24-16/h5-9,18,22H,1-4,10H2
InChIKeyOOAHSJSAORNKHG-UHFFFAOYSA-N
XLogP2.82
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 92857334
6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 92573449
6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 42651183
2-[(4-fluorophenyl)-morpholin-4-ylmethyl]phenol
CID 102355502
6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 29135959
6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 680439
6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 5135683
2-[(S)-morpholin-4-yl(phenyl)methyl]phenol
CID 36690968
4,5-dimethoxy-2-[morpholin-4-yl-(3,4,5-trimethoxyphenyl)methyl]phenol
CID 4001213
4,5-dimethoxy-2-[(S)-morpholin-4-yl-(3,4,5-trimethoxyphenyl)methyl]phenol
CID 7033134
4-[1,3-benzodioxol-5-yl-(2-methoxyphenyl)methyl]morpholine
CID 135368630
4-[bis(4-fluorophenyl)methyl]morpholine
CID 25146239

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol (CID 2795633) is 6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1C(c1cc(F)cc(F)c1)N1CCOCC1)OCO2.
What is the InChIKey of 6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The InChIKey is OOAHSJSAORNKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c19-12-5-11(6-13(20)7-12)18(21-1-3-23-4-2-21)14-8-16-17(9-15(14)22)25-10-24-16/h5-9,18,22H,1-4,10H2.
What are the key properties of 6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol has a molecular weight of 349.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 2795633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).