6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol

C18H19F2NO5 — CID 9205263

IUPAC6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol
SMILESCOc1cc(CN(C)Cc2cc3c(cc2O)OCO3)ccc1OC(F)F
InChIInChI=1S/C18H19F2NO5/c1-21(9-12-6-16-17(7-13(12)22)25-10-24-16)8-11-3-4-14(26-18(19)20)15(5-11)23-2/h3-7,18,22H,8-10H2,1-2H3
InChIKeyKQXMXUKDADUGSV-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.36
Rot. Bonds7

About 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol

6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 9205263) has the molecular formula C18H19F2NO5 and a molecular weight of 367.35 g/mol. Its IUPAC name is 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol
PubChem CID9205263
Molecular FormulaC18H19F2NO5
Molecular Weight367.35 g/mol
Exact Mass367.12
IUPAC Name6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol
SMILESCOc1cc(CN(C)Cc2cc3c(cc2O)OCO3)ccc1OC(F)F
InChIInChI=1S/C18H19F2NO5/c1-21(9-12-6-16-17(7-13(12)22)25-10-24-16)8-11-3-4-14(26-18(19)20)15(5-11)23-2/h3-7,18,22H,8-10H2,1-2H3
InChIKeyKQXMXUKDADUGSV-UHFFFAOYSA-N
XLogP3.36
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol (CID 9205263) is 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol is COc1cc(CN(C)Cc2cc3c(cc2O)OCO3)ccc1OC(F)F.
What is the InChIKey of 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is KQXMXUKDADUGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO5/c1-21(9-12-6-16-17(7-13(12)22)25-10-24-16)8-11-3-4-14(26-18(19)20)15(5-11)23-2/h3-7,18,22H,8-10H2,1-2H3.
What are the key properties of 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol?
6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 367.35 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 9205263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).