6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol

C19H18F3NO4 — CID 2725942

IUPAC6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1C(c1ccc(C(F)(F)F)cc1)N1CCOCC1)OCO2
InChIInChI=1S/C19H18F3NO4/c20-19(21,22)13-3-1-12(2-4-13)18(23-5-7-25-8-6-23)14-9-16-17(10-15(14)24)27-11-26-16/h1-4,9-10,18,24H,5-8,11H2
InChIKeyAWQPMEGCCWPTRI-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.56
Rot. Bonds3

About 6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol

6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol (PubChem CID 2725942) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is 6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol
PubChem CID2725942
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1C(c1ccc(C(F)(F)F)cc1)N1CCOCC1)OCO2
InChIInChI=1S/C19H18F3NO4/c20-19(21,22)13-3-1-12(2-4-13)18(23-5-7-25-8-6-23)14-9-16-17(10-15(14)24)27-11-26-16/h1-4,9-10,18,24H,5-8,11H2
InChIKeyAWQPMEGCCWPTRI-UHFFFAOYSA-N
XLogP3.56
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol (CID 2725942) is 6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1C(c1ccc(C(F)(F)F)cc1)N1CCOCC1)OCO2.
What is the InChIKey of 6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is AWQPMEGCCWPTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c20-19(21,22)13-3-1-12(2-4-13)18(23-5-7-25-8-6-23)14-9-16-17(10-15(14)24)27-11-26-16/h1-4,9-10,18,24H,5-8,11H2.
What are the key properties of 6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol?
6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 381.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 2725942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).