[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate

C10H10F3NO2 — CID 66511376

IUPAC[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@H](N)C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2/c1-6(15)16-8-4-2-3-7(5-8)9(14)10(11,12)13/h2-5,9H,14H2,1H3/t9-/m1/s1
InChIKeyOZJHBNCRELADMX-SECBINFHSA-N
MW233.19 g/mol
LogP2.17
Rot. Bonds2

About [3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate

[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate (PubChem CID 66511376) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is [3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
PubChem CID66511376
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@H](N)C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2/c1-6(15)16-8-4-2-3-7(5-8)9(14)10(11,12)13/h2-5,9H,14H2,1H3/t9-/m1/s1
InChIKeyOZJHBNCRELADMX-SECBINFHSA-N
XLogP2.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate
CID 171249651
[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride
CID 171229347
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
CID 171242944
[3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride
CID 171229351
[3-[(1S)-1,3-diaminopropyl]phenyl] acetate
CID 171229323
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride
CID 171209724
[3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171292852
N-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]acetamide
CID 66510191
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate?
The IUPAC name of [3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate (CID 66511376) is [3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate.
What is the SMILES notation for [3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate?
The canonical SMILES for [3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate is CC(=O)Oc1cccc([C@@H](N)C(F)(F)F)c1.
What is the InChIKey of [3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate?
The InChIKey is OZJHBNCRELADMX-SECBINFHSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-6(15)16-8-4-2-3-7(5-8)9(14)10(11,12)13/h2-5,9H,14H2,1H3/t9-/m1/s1.
What are the key properties of [3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate?
[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate has a molecular weight of 233.19 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate is sourced from PubChem (CID 66511376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).