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

C18H18FNO4 — CID 92857334

IUPAC6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1[C@H](c1ccc(F)cc1)N1CCOCC1)OCO2
InChIInChI=1S/C18H18FNO4/c19-13-3-1-12(2-4-13)18(20-5-7-22-8-6-20)14-9-16-17(10-15(14)21)24-11-23-16/h1-4,9-10,18,21H,5-8,11H2/t18-/m0/s1
InChIKeyUEKWHYLQFCQSFJ-SFHVURJKSA-N
MW331.34 g/mol
LogP2.68
Rot. Bonds3

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

6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol (PubChem CID 92857334) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
PubChem CID92857334
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1[C@H](c1ccc(F)cc1)N1CCOCC1)OCO2
InChIInChI=1S/C18H18FNO4/c19-13-3-1-12(2-4-13)18(20-5-7-22-8-6-20)14-9-16-17(10-15(14)21)24-11-23-16/h1-4,9-10,18,21H,5-8,11H2/t18-/m0/s1
InChIKeyUEKWHYLQFCQSFJ-SFHVURJKSA-N
XLogP2.68
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.68
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-[(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-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 2795633
2-[(4-fluorophenyl)-morpholin-4-ylmethyl]phenol
CID 102355502
6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 42651183
4-[bis(4-fluorophenyl)methyl]morpholine
CID 25146239
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
2-[(S)-morpholin-4-yl(phenyl)methyl]phenol
CID 36690968
4-[1,3-benzodioxol-5-yl-(2-methoxyphenyl)methyl]morpholine
CID 135368630
2-[morpholin-4-yl-(4-phenylphenyl)methyl]phenol
CID 102327495
6-[(4-fluorophenyl)-piperidin-1-ylmethyl]-2,3-dihydro-1H-inden-5-ol
CID 162643598
6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 5135683

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol (CID 92857334) is 6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1[C@H](c1ccc(F)cc1)N1CCOCC1)OCO2.
What is the InChIKey of 6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The InChIKey is UEKWHYLQFCQSFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18FNO4/c19-13-3-1-12(2-4-13)18(20-5-7-22-8-6-20)14-9-16-17(10-15(14)21)24-11-23-16/h1-4,9-10,18,21H,5-8,11H2/t18-/m0/s1.
What are the key properties of 6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol?
6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol has a molecular weight of 331.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 92857334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).