ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride

C11H12ClF3N2O4 — CID 171248328

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc([N+](=O)[O-])ccc1F.Cl
InChIInChI=1S/C11H11F3N2O4.ClH/c1-2-20-10(17)11(13,14)9(15)7-5-6(16(18)19)3-4-8(7)12;/h3-5,9H,2,15H2,1H3;1H/t9-;/m0./s1
InChIKeyYYTKIASUAUPJDE-FVGYRXGTSA-N
MW328.67 g/mol
LogP2.35
Rot. Bonds5

About ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride (PubChem CID 171248328) has the molecular formula C11H12ClF3N2O4 and a molecular weight of 328.67 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
PubChem CID171248328
Molecular FormulaC11H12ClF3N2O4
Molecular Weight328.67 g/mol
Exact Mass328.04
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cc([N+](=O)[O-])ccc1F.Cl
InChIInChI=1S/C11H11F3N2O4.ClH/c1-2-20-10(17)11(13,14)9(15)7-5-6(16(18)19)3-4-8(7)12;/h3-5,9H,2,15H2,1H3;1H/t9-;/m0./s1
InChIKeyYYTKIASUAUPJDE-FVGYRXGTSA-N
XLogP2.35
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.67
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
CID 171258022
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
CID 171248480
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
ethyl (3S)-3-amino-2,2-difluoro-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171249723
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
CID 171248340
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171251805
(1S)-2,2,2-trifluoro-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 66511161
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
ethyl (3S)-3-amino-3-(3-amino-4-fluoro-2-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171257379

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride (CID 171248328) is ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1cc([N+](=O)[O-])ccc1F.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride?
The InChIKey is YYTKIASUAUPJDE-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H11F3N2O4.ClH/c1-2-20-10(17)11(13,14)9(15)7-5-6(16(18)19)3-4-8(7)12;/h3-5,9H,2,15H2,1H3;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride has a molecular weight of 328.67 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171248328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).