6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol

C9H11F2NO2 — CID 130747229

IUPAC6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol
SMILESC[C@@H](O)[C@@H](N)c1ccc(F)c(F)c1O
InChIInChI=1S/C9H11F2NO2/c1-4(13)8(12)5-2-3-6(10)7(11)9(5)14/h2-4,8,13-14H,12H2,1H3/t4-,8-/m1/s1
InChIKeyQCNBDTKHCDKWAU-SPGJFGJESA-N
MW203.19 g/mol
LogP1.05
Rot. Bonds2

About 6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol

6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol (PubChem CID 130747229) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is 6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol.

Molecular Properties

Compound Name6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol
PubChem CID130747229
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol
SMILESC[C@@H](O)[C@@H](N)c1ccc(F)c(F)c1O
InChIInChI=1S/C9H11F2NO2/c1-4(13)8(12)5-2-3-6(10)7(11)9(5)14/h2-4,8,13-14H,12H2,1H3/t4-,8-/m1/s1
InChIKeyQCNBDTKHCDKWAU-SPGJFGJESA-N
XLogP1.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-amino-1-(2,3,4-trifluorophenyl)propan-2-ol
CID 130658777
6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol
CID 130817233
6-[(1S)-1-aminoethyl]-2,3-difluorophenol;hydrochloride
CID 171253098
1-amino-1-(2,3-difluorophenyl)propan-2-ol
CID 55273515
4-[(1R,2S)-1-amino-2-hydroxypropyl]-3-fluorophenol
CID 55270468
6-[(1R)-1-amino-3-methylbutyl]-2,3-difluorophenol;hydrochloride
CID 171256473
(1S,2R)-1-amino-1-(4-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171161283
(1R,2R)-1-amino-1-(2,5-difluorophenyl)propan-2-ol
CID 130697354
2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,6-difluorophenol
CID 130730137
6-[(1R,2R)-1-amino-2-hydroxypropyl]-3-chloro-2-methylphenol
CID 130656193
2-(3,4-difluoro-2-hydroxyphenyl)propanenitrile
CID 84768882
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171261661

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol?
The IUPAC name of 6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol (CID 130747229) is 6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol.
What is the SMILES notation for 6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol?
The canonical SMILES for 6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol is C[C@@H](O)[C@@H](N)c1ccc(F)c(F)c1O.
What is the InChIKey of 6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol?
The InChIKey is QCNBDTKHCDKWAU-SPGJFGJESA-N. The full InChI is InChI=1S/C9H11F2NO2/c1-4(13)8(12)5-2-3-6(10)7(11)9(5)14/h2-4,8,13-14H,12H2,1H3/t4-,8-/m1/s1.
What are the key properties of 6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol?
6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol has a molecular weight of 203.19 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2R)-1-amino-2-hydroxypropyl]-2,3-difluorophenol is sourced from PubChem (CID 130747229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).