[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate

C10H10F3NO3 — CID 171244321

IUPAC[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](N)C(F)(F)F)cc1O
InChIInChI=1S/C10H10F3NO3/c1-5(15)17-8-3-2-6(4-7(8)16)9(14)10(11,12)13/h2-4,9,16H,14H2,1H3/t9-/m1/s1
InChIKeyJWLWXVDLFLEONE-SECBINFHSA-N
MW249.19 g/mol
LogP1.88
Rot. Bonds2

About [4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate

[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate (PubChem CID 171244321) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is [4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
PubChem CID171244321
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](N)C(F)(F)F)cc1O
InChIInChI=1S/C10H10F3NO3/c1-5(15)17-8-3-2-6(4-7(8)16)9(14)10(11,12)13/h2-4,9,16H,14H2,1H3/t9-/m1/s1
InChIKeyJWLWXVDLFLEONE-SECBINFHSA-N
XLogP1.88
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate
CID 171244331
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-methoxyphenol
CID 66511017
[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233758
[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-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
CID 171242944
[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
[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-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
CID 118508669

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate?
The IUPAC name of [4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate (CID 171244321) is [4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate.
What is the SMILES notation for [4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate?
The canonical SMILES for [4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate is CC(=O)Oc1ccc([C@@H](N)C(F)(F)F)cc1O.
What is the InChIKey of [4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate?
The InChIKey is JWLWXVDLFLEONE-SECBINFHSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-5(15)17-8-3-2-6(4-7(8)16)9(14)10(11,12)13/h2-4,9,16H,14H2,1H3/t9-/m1/s1.
What are the key properties of [4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate?
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate has a molecular weight of 249.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate is sourced from PubChem (CID 171244321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).