1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol

C10H12FNO3 — CID 117303666

IUPAC1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1cc(F)c2c(c1)OCO2
InChIInChI=1S/C10H12FNO3/c1-12-4-8(13)6-2-7(11)10-9(3-6)14-5-15-10/h2-3,8,12-13H,4-5H2,1H3
InChIKeyOHVKXZFPHVBXKC-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.81
Rot. Bonds3

About 1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol

1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol (PubChem CID 117303666) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
PubChem CID117303666
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1cc(F)c2c(c1)OCO2
InChIInChI=1S/C10H12FNO3/c1-12-4-8(13)6-2-7(11)10-9(3-6)14-5-15-10/h2-3,8,12-13H,4-5H2,1H3
InChIKeyOHVKXZFPHVBXKC-UHFFFAOYSA-N
XLogP0.81
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
CID 84705005
2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117304924
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816
3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid
CID 117329855
1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117323117
1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117464856
1-(3-chloro-4,5-difluorophenyl)-2-(methylamino)ethanol
CID 117317266
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
1-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-2-(methylamino)ethanol
CID 117364300
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
CID 117301123
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117287632
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
CID 117391092

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol (CID 117303666) is 1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol is CNCC(O)c1cc(F)c2c(c1)OCO2.
What is the InChIKey of 1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
The InChIKey is OHVKXZFPHVBXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3/c1-12-4-8(13)6-2-7(11)10-9(3-6)14-5-15-10/h2-3,8,12-13H,4-5H2,1H3.
What are the key properties of 1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol?
1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol has a molecular weight of 213.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 117303666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).