3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol

C8H9BrFNO2 — CID 117378174

IUPAC3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol
SMILESNCCc1c(O)c(O)cc(Br)c1F
InChIInChI=1S/C8H9BrFNO2/c9-5-3-6(12)8(13)4(1-2-11)7(5)10/h3,12-13H,1-2,11H2
InChIKeyFIXSJWYWSWJAEH-UHFFFAOYSA-N
MW250.07 g/mol
LogP1.50
Rot. Bonds2

About 3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol

3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol (PubChem CID 117378174) has the molecular formula C8H9BrFNO2 and a molecular weight of 250.07 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol
PubChem CID117378174
Molecular FormulaC8H9BrFNO2
Molecular Weight250.07 g/mol
Exact Mass248.98
IUPAC Name3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol
SMILESNCCc1c(O)c(O)cc(Br)c1F
InChIInChI=1S/C8H9BrFNO2/c9-5-3-6(12)8(13)4(1-2-11)7(5)10/h3,12-13H,1-2,11H2
InChIKeyFIXSJWYWSWJAEH-UHFFFAOYSA-N
XLogP1.50
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-4-bromo-3,6-difluorophenol
CID 117383018
3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol
CID 117382990
6-(2-aminoethyl)-4-bromo-2,3-difluorophenol
CID 83900500
2-(3-aminopropyl)-6-bromo-3,4-difluorophenol
CID 83902395
2-(3-aminopropyl)-6-bromo-3-fluoro-4-methylphenol
CID 84806983
2-(2-aminoethyl)-6-chloro-3,4-difluorophenol
CID 83883525
4-(3-aminopropyl)-6-bromo-2,3-difluorophenol
CID 117419034
6-bromo-3,4-difluoro-2-(3-hydroxypropyl)phenol
CID 117420933
4,5-dibromo-3-fluorobenzene-1,2-diol
CID 142181565
4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine
CID 117115711
2-(3-aminopropyl)-6-bromo-3-fluorophenol
CID 83900259
2-(aminomethyl)-6-bromo-4-fluoro-3-methylphenol
CID 84697319

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol?
The IUPAC name of 3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol (CID 117378174) is 3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol.
What is the SMILES notation for 3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol?
The canonical SMILES for 3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol is NCCc1c(O)c(O)cc(Br)c1F.
What is the InChIKey of 3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol?
The InChIKey is FIXSJWYWSWJAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNO2/c9-5-3-6(12)8(13)4(1-2-11)7(5)10/h3,12-13H,1-2,11H2.
What are the key properties of 3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol?
3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol has a molecular weight of 250.07 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol is sourced from PubChem (CID 117378174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).