2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol

C9H12ClFN2O2 — CID 66077669

IUPAC2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol
SMILESNc1cc(Cl)c(F)cc1NC(CO)CO
InChIInChI=1S/C9H12ClFN2O2/c10-6-1-8(12)9(2-7(6)11)13-5(3-14)4-15/h1-2,5,13-15H,3-4,12H2
InChIKeyVOPMMZJEVBBQMG-UHFFFAOYSA-N
MW234.66 g/mol
LogP0.83
Rot. Bonds4

About 2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol

2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol (PubChem CID 66077669) has the molecular formula C9H12ClFN2O2 and a molecular weight of 234.66 g/mol. Its IUPAC name is 2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol
PubChem CID66077669
Molecular FormulaC9H12ClFN2O2
Molecular Weight234.66 g/mol
Exact Mass234.06
IUPAC Name2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol
SMILESNc1cc(Cl)c(F)cc1NC(CO)CO
InChIInChI=1S/C9H12ClFN2O2/c10-6-1-8(12)9(2-7(6)11)13-5(3-14)4-15/h1-2,5,13-15H,3-4,12H2
InChIKeyVOPMMZJEVBBQMG-UHFFFAOYSA-N
XLogP0.83
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-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-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol
CID 66077415
2-(2-amino-5-fluoro-4-iodoanilino)propane-1,3-diol
CID 66102489
3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol
CID 114151064
2-(2-amino-5-fluoro-4-iodoanilino)-4-methylpentan-1-ol
CID 66100480
2-(2-amino-5-fluoro-4-iodoanilino)butan-1-ol
CID 66099680
3-(2-amino-4-chloro-5-fluoroanilino)-2-hydroxypropanamide
CID 106166630
4-(2-amino-4-chloro-5-fluoroanilino)butan-2-ol
CID 66077275
2-(2-amino-5-chloroanilino)-4-methylpentan-1-ol
CID 115468697
[1-(2-amino-4-chloro-5-fluoroanilino)cyclopentyl]methanol
CID 66076669
2-(2-amino-5-fluoro-4-iodoanilino)-3-phenylpropan-1-ol
CID 66101497
[1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclopentyl]methanol
CID 115358093
4-chloro-5-fluoro-1-N-[1-(oxan-4-yl)ethyl]benzene-1,2-diamine
CID 114115081

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol?
The IUPAC name of 2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol (CID 66077669) is 2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol.
What is the SMILES notation for 2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol?
The canonical SMILES for 2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol is Nc1cc(Cl)c(F)cc1NC(CO)CO.
What is the InChIKey of 2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol?
The InChIKey is VOPMMZJEVBBQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O2/c10-6-1-8(12)9(2-7(6)11)13-5(3-14)4-15/h1-2,5,13-15H,3-4,12H2.
What are the key properties of 2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol?
2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol has a molecular weight of 234.66 g/mol, XLogP of 0.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chloro-5-fluoroanilino)propane-1,3-diol is sourced from PubChem (CID 66077669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).