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

C16H16FNO3 — CID 60897392

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol
SMILESOC(CNc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16FNO3/c17-12-2-4-13(5-3-12)18-10-14(19)11-1-6-15-16(9-11)21-8-7-20-15/h1-6,9,14,18-19H,7-8,10H2
InChIKeyREEKSYPKVUPTQP-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.74
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol (PubChem CID 60897392) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol
PubChem CID60897392
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol
SMILESOC(CNc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16FNO3/c17-12-2-4-13(5-3-12)18-10-14(19)11-1-6-15-16(9-11)21-8-7-20-15/h1-6,9,14,18-19H,7-8,10H2
InChIKeyREEKSYPKVUPTQP-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

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 42938180
N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 124760210
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol
CID 60901511
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol
CID 103746683
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)ethanol
CID 61088048
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 86980953
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105372772
1-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methylanilino)ethanol
CID 60899161
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide
CID 124727355

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol (CID 60897392) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol is OC(CNc1ccc(F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol?
The InChIKey is REEKSYPKVUPTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c17-12-2-4-13(5-3-12)18-10-14(19)11-1-6-15-16(9-11)21-8-7-20-15/h1-6,9,14,18-19H,7-8,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-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 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoroanilino)ethanol is sourced from PubChem (CID 60897392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).