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

C11H15ClFNO2 — CID 171229351

IUPAC[3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc([C@@H](N)CCF)c1.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-8(14)15-10-4-2-3-9(7-10)11(13)5-6-12;/h2-4,7,11H,5-6,13H2,1H3;1H/t11-;/m0./s1
InChIKeyXEMNBCGHQYCKKN-MERQFXBCSA-N
MW247.70 g/mol
LogP2.39
Rot. Bonds4

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

[3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride (PubChem CID 171229351) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is [3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride
PubChem CID171229351
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Name[3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cccc([C@@H](N)CCF)c1.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-8(14)15-10-4-2-3-9(7-10)11(13)5-6-12;/h2-4,7,11H,5-6,13H2,1H3;1H/t11-;/m0./s1
InChIKeyXEMNBCGHQYCKKN-MERQFXBCSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.39
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)-1,3-diaminopropyl]phenyl] acetate;hydrochloride
CID 171209724
[3-[(1S)-1,3-diaminopropyl]phenyl] acetate
CID 171229323
[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride
CID 171229347
[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
(1R)-3-fluoro-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171209882
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl (3S)-3-(3-acetyloxyphenyl)-3-amino-2,2-dimethylpropanoate
CID 171249651
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171206110

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride?
The IUPAC name of [3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride (CID 171229351) is [3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride is CC(=O)Oc1cccc([C@@H](N)CCF)c1.Cl.
What is the InChIKey of [3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride?
The InChIKey is XEMNBCGHQYCKKN-MERQFXBCSA-N. The full InChI is InChI=1S/C11H14FNO2.ClH/c1-8(14)15-10-4-2-3-9(7-10)11(13)5-6-12;/h2-4,7,11H,5-6,13H2,1H3;1H/t11-;/m0./s1.
What are the key properties of [3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride?
[3-[(1S)-1-amino-3-fluoropropyl]phenyl] acetate;hydrochloride has a molecular weight of 247.70 g/mol, XLogP of 2.39, 4 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-fluoropropyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 171229351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).