ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate

C12H16FNO3 — CID 92975441

IUPACethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate
SMILES[H]/N=C(\OCC)[C@@H](O)c1cc(F)ccc1OCC
InChIInChI=1S/C12H16FNO3/c1-3-16-10-6-5-8(13)7-9(10)11(15)12(14)17-4-2/h5-7,11,14-15H,3-4H2,1-2H3/b14-12-/t11-/m0/s1
InChIKeyADXVLXXNRHOWQM-CDZMIXDFSA-N
MW241.26 g/mol
LogP2.27
Rot. Bonds5

About ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate

ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate (PubChem CID 92975441) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate
PubChem CID92975441
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Nameethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate
SMILES[H]/N=C(\OCC)[C@@H](O)c1cc(F)ccc1OCC
InChIInChI=1S/C12H16FNO3/c1-3-16-10-6-5-8(13)7-9(10)11(15)12(14)17-4-2/h5-7,11,14-15H,3-4H2,1-2H3/b14-12-/t11-/m0/s1
InChIKeyADXVLXXNRHOWQM-CDZMIXDFSA-N
XLogP2.27
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(5-fluoro-2-methylphenyl)-2-hydroxyethanimidate
CID 99645007
ethyl 2-(4-fluorophenyl)-2-hydroxyethanimidate
CID 13091997
ethyl 2-(4-ethoxythiophen-3-yl)-2-hydroxyethanimidate
CID 12962636
3-(2-ethoxy-5-fluorophenyl)-2,3-dihydroxypropanamide
CID 171868483
2-amino-4-(dimethylamino)-1-(2-ethoxy-5-fluorophenyl)butan-1-ol
CID 83944016
5-(2-ethoxy-5-fluorophenyl)heptan-2-amine
CID 83944051
1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol
CID 171872620
1-amino-4-(2-ethoxy-5-fluorophenyl)hexan-2-ol
CID 83944097
ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate
CID 13216661
1-(2-ethoxy-5-fluorophenyl)propan-2-amine
CID 55254144
2-amino-1-(5-fluoro-2-propoxyphenyl)butane-1,4-diol
CID 83944144
methyl 2-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2-hydroxyacetate
CID 117388561

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate?
The IUPAC name of ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate (CID 92975441) is ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate.
What is the SMILES notation for ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate?
The canonical SMILES for ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate is [H]/N=C(\OCC)[C@@H](O)c1cc(F)ccc1OCC.
What is the InChIKey of ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate?
The InChIKey is ADXVLXXNRHOWQM-CDZMIXDFSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-16-10-6-5-8(13)7-9(10)11(15)12(14)17-4-2/h5-7,11,14-15H,3-4H2,1-2H3/b14-12-/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate?
ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate has a molecular weight of 241.26 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate is sourced from PubChem (CID 92975441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).