1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol

C9H13FN2O3 — CID 170817825

IUPAC1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol
SMILESNc1cc(F)cc(C(O)C(O)CO)c1N
InChIInChI=1S/C9H13FN2O3/c10-4-1-5(8(12)6(11)2-4)9(15)7(14)3-13/h1-2,7,9,13-15H,3,11-12H2
InChIKeyLCQLIEWFDQVRNL-UHFFFAOYSA-N
MW216.21 g/mol
LogP-0.62
Rot. Bonds3

About 1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol

1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol (PubChem CID 170817825) has the molecular formula C9H13FN2O3 and a molecular weight of 216.21 g/mol. Its IUPAC name is 1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol
PubChem CID170817825
Molecular FormulaC9H13FN2O3
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Name1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol
SMILESNc1cc(F)cc(C(O)C(O)CO)c1N
InChIInChI=1S/C9H13FN2O3/c10-4-1-5(8(12)6(11)2-4)9(15)7(14)3-13/h1-2,7,9,13-15H,3,11-12H2
InChIKeyLCQLIEWFDQVRNL-UHFFFAOYSA-N
XLogP-0.62
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol 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

1-(3-chloro-5-fluoro-2-hydroxyphenyl)propane-1,2,3-triol
CID 170817813
1-(2-chloro-5-fluorophenyl)propane-1,2,3-triol
CID 170817435
1-(3,5-difluorophenyl)propane-1,2,3-triol
CID 170817451
1-(2-amino-3-chloro-5-fluorophenyl)-3-bromopropane-1,2-diol
CID 171860052
1-(3-amino-5-fluoro-2-methylphenyl)-3-bromopropane-1,2-diol
CID 171860020
1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol
CID 170818529
1-[2-(aminomethyl)-4-fluorophenyl]propane-1,2,3-triol
CID 170817867
1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818491
2-amino-6-[(1R)-1-amino-2-hydroxyethyl]-4-fluorophenol;hydrochloride
CID 171253901
1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol
CID 170817836
9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886600
1-(4-chloro-2-fluorophenyl)propane-1,2,3-triol
CID 170817442

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol?
The IUPAC name of 1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol (CID 170817825) is 1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol is Nc1cc(F)cc(C(O)C(O)CO)c1N.
What is the InChIKey of 1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol?
The InChIKey is LCQLIEWFDQVRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O3/c10-4-1-5(8(12)6(11)2-4)9(15)7(14)3-13/h1-2,7,9,13-15H,3,11-12H2.
What are the key properties of 1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol?
1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol has a molecular weight of 216.21 g/mol, XLogP of -0.62, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol is sourced from PubChem (CID 170817825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).