1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol

C13H18FNO3 — CID 117391092

IUPAC1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
SMILESCNCC(O)c1cc2c(cc1C(C)(C)F)OCO2
InChIInChI=1S/C13H18FNO3/c1-13(2,14)9-5-12-11(17-7-18-12)4-8(9)10(16)6-15-3/h4-5,10,15-16H,6-7H2,1-3H3
InChIKeyMHKYTFLVXLPFPG-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.87
Rot. Bonds4

About 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol

1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol (PubChem CID 117391092) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
PubChem CID117391092
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
SMILESCNCC(O)c1cc2c(cc1C(C)(C)F)OCO2
InChIInChI=1S/C13H18FNO3/c1-13(2,14)9-5-12-11(17-7-18-12)4-8(9)10(16)6-15-3/h4-5,10,15-16H,6-7H2,1-3H3
InChIKeyMHKYTFLVXLPFPG-UHFFFAOYSA-N
XLogP1.87
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 117443834
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol
CID 84690463
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
CID 84689779
1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
CID 84705005
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol
CID 117353229
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-(methylamino)ethanol
CID 117426485
1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117464856
1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117323117
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 84692547
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
CID 117301123
1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117303666
5-bromo-6-(2-fluoropropan-2-yl)-1,3-benzodioxole
CID 84710382

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol?
The IUPAC name of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol (CID 117391092) is 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol.
What is the SMILES notation for 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol?
The canonical SMILES for 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol is CNCC(O)c1cc2c(cc1C(C)(C)F)OCO2.
What is the InChIKey of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol?
The InChIKey is MHKYTFLVXLPFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,14)9-5-12-11(17-7-18-12)4-8(9)10(16)6-15-3/h4-5,10,15-16H,6-7H2,1-3H3.
What are the key properties of 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol?
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol has a molecular weight of 255.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol is sourced from PubChem (CID 117391092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).