[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride

C10H11ClF3NO3 — CID 171251053

IUPAC[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@H](N)C(F)(F)F)cc1O.Cl
InChIInChI=1S/C10H10F3NO3.ClH/c1-5(15)17-8-3-2-6(4-7(8)16)9(14)10(11,12)13;/h2-4,9,16H,14H2,1H3;1H/t9-;/m0./s1
InChIKeyCBZFQWMXQVBIAK-FVGYRXGTSA-N
MW285.65 g/mol
LogP2.30
Rot. Bonds2

About [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride

[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride (PubChem CID 171251053) has the molecular formula C10H11ClF3NO3 and a molecular weight of 285.65 g/mol. Its IUPAC name is [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
PubChem CID171251053
Molecular FormulaC10H11ClF3NO3
Molecular Weight285.65 g/mol
Exact Mass285.04
IUPAC Name[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@H](N)C(F)(F)F)cc1O.Cl
InChIInChI=1S/C10H10F3NO3.ClH/c1-5(15)17-8-3-2-6(4-7(8)16)9(14)10(11,12)13;/h2-4,9,16H,14H2,1H3;1H/t9-;/m0./s1
InChIKeyCBZFQWMXQVBIAK-FVGYRXGTSA-N
XLogP2.30
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride 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-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate
CID 171244331
[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233758
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-methoxyphenol
CID 66511017
[4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate
CID 171251058
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
CID 171242944
[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-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233754
[4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214108
[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
[4-[(1R)-1-amino-2-cyclopropylethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214100

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride (CID 171251053) is [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride is CC(=O)Oc1ccc([C@H](N)C(F)(F)F)cc1O.Cl.
What is the InChIKey of [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride?
The InChIKey is CBZFQWMXQVBIAK-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H10F3NO3.ClH/c1-5(15)17-8-3-2-6(4-7(8)16)9(14)10(11,12)13;/h2-4,9,16H,14H2,1H3;1H/t9-;/m0./s1.
What are the key properties of [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride?
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride has a molecular weight of 285.65 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171251053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).