1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol

C18H18F3NO4S — CID 2809887

IUPAC1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol
SMILESOC(CNCc1ccc2c(c1)OCO2)COc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)27-15-4-2-14(3-5-15)24-10-13(23)9-22-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,13,22-23H,8-11H2
InChIKeyKCTVRNALCIZAGP-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.56
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol

1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol (PubChem CID 2809887) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol
PubChem CID2809887
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol
SMILESOC(CNCc1ccc2c(c1)OCO2)COc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)27-15-4-2-14(3-5-15)24-10-13(23)9-22-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,13,22-23H,8-11H2
InChIKeyKCTVRNALCIZAGP-UHFFFAOYSA-N
XLogP3.56
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 7176743
(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol
CID 7189418
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
CID 107262785
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(3-methylimidazol-4-yl)methylamino]propan-2-ol
CID 129415332
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol
CID 6960337
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 18667766
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-chlorophenyl)acetamide
CID 52505208
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
CID 6459444
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol (CID 2809887) is 1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol is OC(CNCc1ccc2c(c1)OCO2)COc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol?
The InChIKey is KCTVRNALCIZAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c19-18(20,21)27-15-4-2-14(3-5-15)24-10-13(23)9-22-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,13,22-23H,8-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol?
1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol has a molecular weight of 401.41 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol is sourced from PubChem (CID 2809887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).