4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol

C9H11F2NO4 — CID 131542064

IUPAC4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol
SMILESN[C@@H](c1ccc(O)c(O)c1O)C(F)(F)CO
InChIInChI=1S/C9H11F2NO4/c10-9(11,3-13)8(12)4-1-2-5(14)7(16)6(4)15/h1-2,8,13-16H,3,12H2/t8-/m0/s1
InChIKeyGOSGJLFMYORDPF-QMMMGPOBSA-N
MW235.19 g/mol
LogP0.43
Rot. Bonds3

About 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol

4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol (PubChem CID 131542064) has the molecular formula C9H11F2NO4 and a molecular weight of 235.19 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol
PubChem CID131542064
Molecular FormulaC9H11F2NO4
Molecular Weight235.19 g/mol
Exact Mass235.07
IUPAC Name4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol
SMILESN[C@@H](c1ccc(O)c(O)c1O)C(F)(F)CO
InChIInChI=1S/C9H11F2NO4/c10-9(11,3-13)8(12)4-1-2-5(14)7(16)6(4)15/h1-2,8,13-16H,3,12H2/t8-/m0/s1
InChIKeyGOSGJLFMYORDPF-QMMMGPOBSA-N
XLogP0.43
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-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

4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol
CID 130059147
6-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2,3-difluorophenol;hydrochloride
CID 171253128
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol
CID 131296341
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol
CID 131525992
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methylphenol
CID 131543744
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol
CID 131559931
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-chlorophenol;hydrochloride
CID 171241275
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol;hydrochloride
CID 171239039
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methoxyphenol
CID 171243718
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol
CID 131503878
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171244462
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]phenol
CID 131102833

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol (CID 131542064) is 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol is N[C@@H](c1ccc(O)c(O)c1O)C(F)(F)CO.
What is the InChIKey of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol?
The InChIKey is GOSGJLFMYORDPF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11F2NO4/c10-9(11,3-13)8(12)4-1-2-5(14)7(16)6(4)15/h1-2,8,13-16H,3,12H2/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol?
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol has a molecular weight of 235.19 g/mol, XLogP of 0.43, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol is sourced from PubChem (CID 131542064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).