3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol

C8H9ClFNO3 — CID 84788286

IUPAC3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol
SMILESNC(CO)c1c(O)c(Cl)cc(O)c1F
InChIInChI=1S/C8H9ClFNO3/c9-3-1-5(13)7(10)6(8(3)14)4(11)2-12/h1,4,12-14H,2,11H2
InChIKeyMVOPFSWPPXFLPA-UHFFFAOYSA-N
MW221.61 g/mol
LogP0.88
Rot. Bonds2

About 3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol

3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol (PubChem CID 84788286) has the molecular formula C8H9ClFNO3 and a molecular weight of 221.61 g/mol. Its IUPAC name is 3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol.

Molecular Properties

Compound Name3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol
PubChem CID84788286
Molecular FormulaC8H9ClFNO3
Molecular Weight221.61 g/mol
Exact Mass221.03
IUPAC Name3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol
SMILESNC(CO)c1c(O)c(Cl)cc(O)c1F
InChIInChI=1S/C8H9ClFNO3/c9-3-1-5(13)7(10)6(8(3)14)4(11)2-12/h1,4,12-14H,2,11H2
InChIKeyMVOPFSWPPXFLPA-UHFFFAOYSA-N
XLogP0.88
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.61
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol 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-amino-2-(3-chloro-2,5,6-trifluorophenyl)ethanol
CID 117324265
2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol
CID 66515318
(2S)-2-amino-2-(2,3-dichloro-6-fluorophenyl)ethanol
CID 130709750
2-(1-amino-2-hydroxyethyl)-4-chloro-5-fluorophenol
CID 77129858
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol
CID 66513917
2-amino-2-(3-bromo-5-chloro-4-fluorophenyl)ethanol
CID 117424956
2-amino-2-(3-chloro-5-fluoro-2,6-dimethylphenyl)ethanol
CID 84785836
5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol
CID 117314997
2-(1-aminoethyl)-6-chloro-3,4-difluorophenol
CID 117296950
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol;hydrochloride
CID 171253179
(2S)-2-amino-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride
CID 171210325
2-(1-amino-2-hydroxyethyl)-4,6-difluoro-3-methoxyphenol
CID 117311713

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol?
The IUPAC name of 3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol (CID 84788286) is 3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol.
What is the SMILES notation for 3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol?
The canonical SMILES for 3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol is NC(CO)c1c(O)c(Cl)cc(O)c1F.
What is the InChIKey of 3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol?
The InChIKey is MVOPFSWPPXFLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNO3/c9-3-1-5(13)7(10)6(8(3)14)4(11)2-12/h1,4,12-14H,2,11H2.
What are the key properties of 3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol?
3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol has a molecular weight of 221.61 g/mol, XLogP of 0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol is sourced from PubChem (CID 84788286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).