1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol

C11H13F2NO3 — CID 84705005

IUPAC1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
SMILESCNCC(O)c1cc(C(F)F)cc2c1OCO2
InChIInChI=1S/C11H13F2NO3/c1-14-4-8(15)7-2-6(11(12)13)3-9-10(7)17-5-16-9/h2-3,8,11,14-15H,4-5H2,1H3
InChIKeyNLGYJCGMUBGLFM-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.61
Rot. Bonds4

About 1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol

1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol (PubChem CID 84705005) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
PubChem CID84705005
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
SMILESCNCC(O)c1cc(C(F)F)cc2c1OCO2
InChIInChI=1S/C11H13F2NO3/c1-14-4-8(15)7-2-6(11(12)13)3-9-10(7)17-5-16-9/h2-3,8,11,14-15H,4-5H2,1H3
InChIKeyNLGYJCGMUBGLFM-UHFFFAOYSA-N
XLogP1.61
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117303666
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-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
CID 117391092
1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117319741
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
CID 117301123
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-(methylamino)ethanol
CID 117426485
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine
CID 117330067
1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117437465
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117486341
2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 84703739

Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol?
The IUPAC name of 1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol (CID 84705005) is 1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol.
What is the SMILES notation for 1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol?
The canonical SMILES for 1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol is CNCC(O)c1cc(C(F)F)cc2c1OCO2.
What is the InChIKey of 1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol?
The InChIKey is NLGYJCGMUBGLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-14-4-8(15)7-2-6(11(12)13)3-9-10(7)17-5-16-9/h2-3,8,11,14-15H,4-5H2,1H3.
What are the key properties of 1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol?
1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol has a molecular weight of 245.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol is sourced from PubChem (CID 84705005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).