[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride

C11H14ClF2NO2 — CID 171313184

IUPAC[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N)CC(F)F)cc1.Cl
InChIInChI=1S/C11H13F2NO2.ClH/c1-7(15)16-9-4-2-8(3-5-9)10(14)6-11(12)13;/h2-5,10-11H,6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyVIMDPOBWYNGXJK-PPHPATTJSA-N
MW265.69 g/mol
LogP2.69
Rot. Bonds4

About [4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride

[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride (PubChem CID 171313184) has the molecular formula C11H14ClF2NO2 and a molecular weight of 265.69 g/mol. Its IUPAC name is [4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride
PubChem CID171313184
Molecular FormulaC11H14ClF2NO2
Molecular Weight265.69 g/mol
Exact Mass265.07
IUPAC Name[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N)CC(F)F)cc1.Cl
InChIInChI=1S/C11H13F2NO2.ClH/c1-7(15)16-9-4-2-8(3-5-9)10(14)6-11(12)13;/h2-5,10-11H,6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyVIMDPOBWYNGXJK-PPHPATTJSA-N
XLogP2.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.69
LogP ≤ 52.69
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

[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
[4-[(1S)-1-amino-3-methylbut-3-enyl]phenyl] acetate;hydrochloride
CID 171229428
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
(1S)-3,3-difluoro-1-(4-trimethylsilyloxyphenyl)propan-1-amine;hydrochloride
CID 171313104
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
CID 171242944
(1R)-3,3-difluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
CID 171313749
(1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine
CID 131389625
[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate
CID 171192289
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-[amino(cyano)methyl]phenyl] acetate
CID 45091437

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride (CID 171313184) is [4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride is CC(=O)Oc1ccc([C@@H](N)CC(F)F)cc1.Cl.
What is the InChIKey of [4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride?
The InChIKey is VIMDPOBWYNGXJK-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13F2NO2.ClH/c1-7(15)16-9-4-2-8(3-5-9)10(14)6-11(12)13;/h2-5,10-11H,6,14H2,1H3;1H/t10-;/m0./s1.
What are the key properties of [4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride?
[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride has a molecular weight of 265.69 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 171313184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).