2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol

C16H16FNO3 — CID 61048704

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol
SMILESOCC(Nc1cccc(F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16FNO3/c17-12-2-1-3-13(9-12)18-14(10-19)11-4-5-15-16(8-11)21-7-6-20-15/h1-5,8-9,14,18-19H,6-7,10H2
InChIKeyRGKRROQNODMEOQ-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.74
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol (PubChem CID 61048704) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol
PubChem CID61048704
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol
SMILESOCC(Nc1cccc(F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16FNO3/c17-12-2-1-3-13(9-12)18-14(10-19)11-4-5-15-16(8-11)21-7-6-20-15/h1-5,8-9,14,18-19H,6-7,10H2
InChIKeyRGKRROQNODMEOQ-UHFFFAOYSA-N
XLogP2.74
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)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

2-anilino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046992
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
CID 43194260
2-(4-bromo-3-fluorophenyl)-2-(3-fluoroanilino)ethanol
CID 81440489
2-(3-bromophenyl)-2-(3-fluoroanilino)ethanol
CID 61048900
N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 82536030
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
2-(2-chloroanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61047739
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)ethanol
CID 61088048
6-[chloro-(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084137
1-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(3-fluorophenyl)urea
CID 94652322
2-(3-fluoroanilino)-2-(2-fluorophenyl)ethanol
CID 61048110
2-(benzylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046179

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol (CID 61048704) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol is OCC(Nc1cccc(F)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol?
The InChIKey is RGKRROQNODMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c17-12-2-1-3-13(9-12)18-14(10-19)11-4-5-15-16(8-11)21-7-6-20-15/h1-5,8-9,14,18-19H,6-7,10H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol has a molecular weight of 289.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol is sourced from PubChem (CID 61048704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).