[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate

C11H13F2NO4 — CID 171244331

IUPAC[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](N)C(F)(F)CO)cc1O
InChIInChI=1S/C11H13F2NO4/c1-6(16)18-9-3-2-7(4-8(9)17)10(14)11(12,13)5-15/h2-4,10,15,17H,5,14H2,1H3/t10-/m1/s1
InChIKeyZQMARIYIAPUISM-SNVBAGLBSA-N
MW261.22 g/mol
LogP0.94
Rot. Bonds4

About [4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate

[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate (PubChem CID 171244331) has the molecular formula C11H13F2NO4 and a molecular weight of 261.22 g/mol. Its IUPAC name is [4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate
PubChem CID171244331
Molecular FormulaC11H13F2NO4
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](N)C(F)(F)CO)cc1O
InChIInChI=1S/C11H13F2NO4/c1-6(16)18-9-3-2-7(4-8(9)17)10(14)11(12,13)5-15/h2-4,10,15,17H,5,14H2,1H3/t10-/m1/s1
InChIKeyZQMARIYIAPUISM-SNVBAGLBSA-N
XLogP0.94
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233758
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
CID 118508669
[4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate
CID 171251058
[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214079
[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214090
[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
CID 171260177
[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233754
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-ethoxyphenol;hydrochloride
CID 171246598
[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate
CID 171214119
[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171250065

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate?
The IUPAC name of [4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate (CID 171244331) is [4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate.
What is the SMILES notation for [4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate?
The canonical SMILES for [4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate is CC(=O)Oc1ccc([C@@H](N)C(F)(F)CO)cc1O.
What is the InChIKey of [4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate?
The InChIKey is ZQMARIYIAPUISM-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13F2NO4/c1-6(16)18-9-3-2-7(4-8(9)17)10(14)11(12,13)5-15/h2-4,10,15,17H,5,14H2,1H3/t10-/m1/s1.
What are the key properties of [4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate?
[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate has a molecular weight of 261.22 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate is sourced from PubChem (CID 171244331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).