2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol

C9H11F2NO2 — CID 131057025

IUPAC2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol
SMILESC[C@@H](O)[C@H](N)c1cc(F)c(F)cc1O
InChIInChI=1S/C9H11F2NO2/c1-4(13)9(12)5-2-6(10)7(11)3-8(5)14/h2-4,9,13-14H,12H2,1H3/t4-,9+/m1/s1
InChIKeyWJYYQQVYXYXZSE-MOFOKWOHSA-N
MW203.19 g/mol
LogP1.05
Rot. Bonds2

About 2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol

2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol (PubChem CID 131057025) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol.

Molecular Properties

Compound Name2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol
PubChem CID131057025
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol
SMILESC[C@@H](O)[C@H](N)c1cc(F)c(F)cc1O
InChIInChI=1S/C9H11F2NO2/c1-4(13)9(12)5-2-6(10)7(11)3-8(5)14/h2-4,9,13-14H,12H2,1H3/t4-,9+/m1/s1
InChIKeyWJYYQQVYXYXZSE-MOFOKWOHSA-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,2R)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol
CID 131118070
(1R,2S)-1-amino-1-(2,4,5-trifluorophenyl)propan-2-ol
CID 130641514
2-[(1R)-1-aminoethyl]-4,5-difluorophenol
CID 55275252
2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-dimethylphenol
CID 130749871
2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,6-difluorophenol
CID 130730137
4-[(1R,2S)-1-amino-2-hydroxypropyl]-3-fluorophenol
CID 55270468
2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
CID 130731355
2-[(1R)-1-amino-2-methylpropyl]-5-chloro-4-fluorophenol
CID 130699208
2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 55293346
(1R,2R)-1-amino-1-(2,5-difluorophenyl)propan-2-ol
CID 130697354
1-amino-1-(2-chloro-5-fluoro-4-methylphenyl)propan-2-ol
CID 116859639
(1R,2S)-1-amino-1-(2,6-dichloro-5-fluoro-3-pyridinyl)propan-2-ol
CID 131190586

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol?
The IUPAC name of 2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol (CID 131057025) is 2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol.
What is the SMILES notation for 2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol?
The canonical SMILES for 2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol is C[C@@H](O)[C@H](N)c1cc(F)c(F)cc1O.
What is the InChIKey of 2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol?
The InChIKey is WJYYQQVYXYXZSE-MOFOKWOHSA-N. The full InChI is InChI=1S/C9H11F2NO2/c1-4(13)9(12)5-2-6(10)7(11)3-8(5)14/h2-4,9,13-14H,12H2,1H3/t4-,9+/m1/s1.
What are the key properties of 2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol?
2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-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 2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-difluorophenol is sourced from PubChem (CID 131057025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).