(1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol

C17H17F2NO3 — CID 95299073

IUPAC(1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol
SMILESO[C@@H](CNCc1cccc2c1OCCO2)c1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO3/c18-12-4-5-13(14(19)8-12)15(21)10-20-9-11-2-1-3-16-17(11)23-7-6-22-16/h1-5,8,15,20-21H,6-7,9-10H2/t15-/m0/s1
InChIKeyVYDOXGMXPCWKFY-HNNXBMFYSA-N
MW321.32 g/mol
LogP2.56
Rot. Bonds5

About (1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol

(1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol (PubChem CID 95299073) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is (1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol.

Molecular Properties

Compound Name(1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol
PubChem CID95299073
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Name(1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol
SMILESO[C@@H](CNCc1cccc2c1OCCO2)c1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO3/c18-12-4-5-13(14(19)8-12)15(21)10-20-9-11-2-1-3-16-17(11)23-7-6-22-16/h1-5,8,15,20-21H,6-7,9-10H2/t15-/m0/s1
InChIKeyVYDOXGMXPCWKFY-HNNXBMFYSA-N
XLogP2.56
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
CID 94779111
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol
CID 95582652
1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
CID 111448954
(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
CID 95579602
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
[4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-fluorophenyl]methanol;hydrochloride
CID 47626823
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]propane-1,2-diol
CID 66170151
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583856
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
CID 107632697

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol?
The IUPAC name of (1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol (CID 95299073) is (1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol.
What is the SMILES notation for (1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol?
The canonical SMILES for (1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol is O[C@@H](CNCc1cccc2c1OCCO2)c1ccc(F)cc1F.
What is the InChIKey of (1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol?
The InChIKey is VYDOXGMXPCWKFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17F2NO3/c18-12-4-5-13(14(19)8-12)15(21)10-20-9-11-2-1-3-16-17(11)23-7-6-22-16/h1-5,8,15,20-21H,6-7,9-10H2/t15-/m0/s1.
What are the key properties of (1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol?
(1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol has a molecular weight of 321.32 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol is sourced from PubChem (CID 95299073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).