2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol

C11H14FNO3 — CID 117326513

IUPAC2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol
SMILESNCC(O)c1ccc(F)c2c1OCCCO2
InChIInChI=1S/C11H14FNO3/c12-8-3-2-7(9(14)6-13)10-11(8)16-5-1-4-15-10/h2-3,9,14H,1,4-6,13H2
InChIKeyTTZPTDAMOPOBSE-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.98
Rot. Bonds2

About 2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol

2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol (PubChem CID 117326513) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol.

Molecular Properties

Compound Name2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol
PubChem CID117326513
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol
SMILESNCC(O)c1ccc(F)c2c1OCCCO2
InChIInChI=1S/C11H14FNO3/c12-8-3-2-7(9(14)6-13)10-11(8)16-5-1-4-15-10/h2-3,9,14H,1,4-6,13H2
InChIKeyTTZPTDAMOPOBSE-UHFFFAOYSA-N
XLogP0.98
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(7-fluoro-3,4-dihydro-2H-chromen-8-yl)ethanol
CID 117301278
2-amino-1-(2,3-dihydro-1-benzofuran-7-yl)ethanol
CID 102547105
2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
CID 117395984
3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid
CID 117431959
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
CID 117321627
1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopentan-1-amine
CID 117381226
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine
CID 117279375
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine
CID 117467255
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)propan-1-amine
CID 117301355
6-(1-aminopropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117342165
2-amino-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanol
CID 82242261

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol?
The IUPAC name of 2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol (CID 117326513) is 2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol.
What is the SMILES notation for 2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol?
The canonical SMILES for 2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol is NCC(O)c1ccc(F)c2c1OCCCO2.
What is the InChIKey of 2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol?
The InChIKey is TTZPTDAMOPOBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c12-8-3-2-7(9(14)6-13)10-11(8)16-5-1-4-15-10/h2-3,9,14H,1,4-6,13H2.
What are the key properties of 2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol?
2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol has a molecular weight of 227.23 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol is sourced from PubChem (CID 117326513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).