6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol

C9H10FNO3 — CID 117288236

IUPAC6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
SMILESNCCc1cc2c(c(F)c1O)OCO2
InChIInChI=1S/C9H10FNO3/c10-7-8(12)5(1-2-11)3-6-9(7)14-4-13-6/h3,12H,1-2,4,11H2
InChIKeyXHVRGYFNIDCFIJ-UHFFFAOYSA-N
MW199.18 g/mol
LogP0.76
Rot. Bonds2

About 6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol

6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol (PubChem CID 117288236) has the molecular formula C9H10FNO3 and a molecular weight of 199.18 g/mol. Its IUPAC name is 6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
PubChem CID117288236
Molecular FormulaC9H10FNO3
Molecular Weight199.18 g/mol
Exact Mass199.06
IUPAC Name6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
SMILESNCCc1cc2c(c(F)c1O)OCO2
InChIInChI=1S/C9H10FNO3/c10-7-8(12)5(1-2-11)3-6-9(7)14-4-13-6/h3,12H,1-2,4,11H2
InChIKeyXHVRGYFNIDCFIJ-UHFFFAOYSA-N
XLogP0.76
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117302558
4-fluoro-6-[(1-hydroxycyclopropyl)methyl]-1,3-benzodioxol-5-ol
CID 117324891
7-(2-aminooxyethyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117329912
4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117306213
4-fluoro-6-(piperidin-4-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385671
6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol
CID 117421572
4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385663
N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117414277
6-(3-amino-1H-pyrazol-5-yl)-4-fluoro-1,3-benzodioxol-5-ol
CID 137017136
6-(2-aminoethyl)-4-bromo-2,3-difluorophenol
CID 83900500
5-(2-aminoethyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117303715
6-(chloromethyl)-4-fluoro-1,3-benzodioxole
CID 59129325

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol?
The IUPAC name of 6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol (CID 117288236) is 6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol is NCCc1cc2c(c(F)c1O)OCO2.
What is the InChIKey of 6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol?
The InChIKey is XHVRGYFNIDCFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO3/c10-7-8(12)5(1-2-11)3-6-9(7)14-4-13-6/h3,12H,1-2,4,11H2.
What are the key properties of 6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol?
6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol has a molecular weight of 199.18 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117288236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).