[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride

C11H13ClF3NO2 — CID 171229347

IUPAC[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc([C@@H](N)CC(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-7(16)17-9-4-2-3-8(5-9)10(15)6-11(12,13)14;/h2-5,10H,6,15H2,1H3;1H/t10-;/m0./s1
InChIKeyFXMIXXONXGZHKR-PPHPATTJSA-N
MW283.68 g/mol
LogP2.99
Rot. Bonds3

About [3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride

[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride (PubChem CID 171229347) has the molecular formula C11H13ClF3NO2 and a molecular weight of 283.68 g/mol. Its IUPAC name is [3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride
PubChem CID171229347
Molecular FormulaC11H13ClF3NO2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Name[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc([C@@H](N)CC(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-7(16)17-9-4-2-3-8(5-9)10(15)6-11(12,13)14;/h2-5,10H,6,15H2,1H3;1H/t10-;/m0./s1
InChIKeyFXMIXXONXGZHKR-PPHPATTJSA-N
XLogP2.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 52.99
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-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride
CID 171229351
[3-[(1R)-1,3-diaminopropyl]phenyl] acetate;hydrochloride
CID 171209724
[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
[3-[(1S)-1,3-diaminopropyl]phenyl] acetate
CID 171229323
3,3,3-trifluoro-1-(3-methoxyphenyl)propan-1-amine
CID 61392780
(1S)-3,3,3-trifluoro-1-(3-phenoxyphenyl)propan-1-amine;hydrochloride
CID 171220071
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
3,3,3-trifluoro-1-(3-phenoxyphenyl)propan-1-amine
CID 112693450
(1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine
CID 171228193
(1R)-3,3,3-trifluoro-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171209879
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate
CID 171249651

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride?
The IUPAC name of [3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride (CID 171229347) is [3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride is CC(=O)Oc1cccc([C@@H](N)CC(F)(F)F)c1.Cl.
What is the InChIKey of [3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride?
The InChIKey is FXMIXXONXGZHKR-PPHPATTJSA-N. The full InChI is InChI=1S/C11H12F3NO2.ClH/c1-7(16)17-9-4-2-3-8(5-9)10(15)6-11(12,13)14;/h2-5,10H,6,15H2,1H3;1H/t10-;/m0./s1.
What are the key properties of [3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride?
[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride has a molecular weight of 283.68 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 171229347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).