[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride

C10H11ClF3NO2 — CID 171242944

IUPAC[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N)C(F)(F)F)cc1.Cl
InChIInChI=1S/C10H10F3NO2.ClH/c1-6(15)16-8-4-2-7(3-5-8)9(14)10(11,12)13;/h2-5,9H,14H2,1H3;1H/t9-;/m1./s1
InChIKeyRIAODPBCVDFYIO-SBSPUUFOSA-N
MW269.65 g/mol
LogP2.60
Rot. Bonds2

About [4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride

[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride (PubChem CID 171242944) has the molecular formula C10H11ClF3NO2 and a molecular weight of 269.65 g/mol. Its IUPAC name is [4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
PubChem CID171242944
Molecular FormulaC10H11ClF3NO2
Molecular Weight269.65 g/mol
Exact Mass269.04
IUPAC Name[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N)C(F)(F)F)cc1.Cl
InChIInChI=1S/C10H10F3NO2.ClH/c1-6(15)16-8-4-2-7(3-5-8)9(14)10(11,12)13;/h2-5,9H,14H2,1H3;1H/t9-;/m1./s1
InChIKeyRIAODPBCVDFYIO-SBSPUUFOSA-N
XLogP2.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 52.60
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

[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate
CID 101205485
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride
CID 171313184
(1S)-2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanamine;hydrochloride
CID 171250019
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
(1R)-2,2,2-trifluoro-1-(4-trimethylsilyloxyphenyl)ethanamine;hydrochloride
CID 171242111
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800
[4-[amino(cyano)methyl]phenyl] acetate
CID 45091437
[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
CID 171229428
(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 66511880

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride (CID 171242944) is [4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride is CC(=O)Oc1ccc([C@@H](N)C(F)(F)F)cc1.Cl.
What is the InChIKey of [4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride?
The InChIKey is RIAODPBCVDFYIO-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H10F3NO2.ClH/c1-6(15)16-8-4-2-7(3-5-8)9(14)10(11,12)13;/h2-5,9H,14H2,1H3;1H/t9-;/m1./s1.
What are the key properties of [4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride?
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride has a molecular weight of 269.65 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 171242944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).