1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol

C20H22F3NO4 — CID 78782701

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
SMILESCN(Cc1ccc(C(F)(F)F)cc1)CC(O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22F3NO4/c1-24(9-14-2-5-16(6-3-14)20(21,22)23)10-17(25)12-26-11-15-4-7-18-19(8-15)28-13-27-18/h2-8,17,25H,9-13H2,1H3
InChIKeyCWPMKUZHVOBVKH-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.44
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol

1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol (PubChem CID 78782701) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
PubChem CID78782701
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
SMILESCN(Cc1ccc(C(F)(F)F)cc1)CC(O)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22F3NO4/c1-24(9-14-2-5-16(6-3-14)20(21,22)23)10-17(25)12-26-11-15-4-7-18-19(8-15)28-13-27-18/h2-8,17,25H,9-13H2,1H3
InChIKeyCWPMKUZHVOBVKH-UHFFFAOYSA-N
XLogP3.44
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol
CID 78793234
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 51160302
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 124818957
1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol
CID 78805399
(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124737593
1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 4854607
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
CID 78782654
(2S)-1-[(4-tert-butylphenyl)methyl-methylamino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 40652164
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93163983
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol (CID 78782701) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol is CN(Cc1ccc(C(F)(F)F)cc1)CC(O)COCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol?
The InChIKey is CWPMKUZHVOBVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4/c1-24(9-14-2-5-16(6-3-14)20(21,22)23)10-17(25)12-26-11-15-4-7-18-19(8-15)28-13-27-18/h2-8,17,25H,9-13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol?
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol has a molecular weight of 397.39 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol is sourced from PubChem (CID 78782701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).