ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate

C12H16FNO3 — CID 13216661

IUPACethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate
SMILES[H]/N=C(\OCC)C(O)c1cc(C)cc(F)c1OC
InChIInChI=1S/C12H16FNO3/c1-4-17-12(14)10(15)8-5-7(2)6-9(13)11(8)16-3/h5-6,10,14-15H,4H2,1-3H3/b14-12-
InChIKeyYQAJFQRKEGCZLW-OWBHPGMISA-N
MW241.26 g/mol
LogP2.19
Rot. Bonds4

About ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate

ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate (PubChem CID 13216661) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate
PubChem CID13216661
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Nameethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate
SMILES[H]/N=C(\OCC)C(O)c1cc(C)cc(F)c1OC
InChIInChI=1S/C12H16FNO3/c1-4-17-12(14)10(15)8-5-7(2)6-9(13)11(8)16-3/h5-6,10,14-15H,4H2,1-3H3/b14-12-
InChIKeyYQAJFQRKEGCZLW-OWBHPGMISA-N
XLogP2.19
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.19
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 (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate
CID 92975441
ethyl 2-(4-fluorophenyl)-2-hydroxyethanimidate
CID 13091997
ethyl 2-(4-bromothiophen-3-yl)-2-hydroxyethanimidate
CID 12962617
ethyl 2-(4-ethoxythiophen-3-yl)-2-hydroxyethanimidate
CID 12962636
ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate
CID 117433354
1-(5-ethyl-3-fluoro-2-methoxyphenyl)ethanol
CID 84668298
ethyl 2-(3-bromo-4-fluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117492087
ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 170885235
ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
CID 116863130
4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
CID 117301941
(2S)-2-amino-2-(3,5-difluoro-2-methoxyphenyl)ethanol
CID 66514208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate?
The IUPAC name of ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate (CID 13216661) is ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate.
What is the SMILES notation for ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate?
The canonical SMILES for ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate is [H]/N=C(\OCC)C(O)c1cc(C)cc(F)c1OC.
What is the InChIKey of ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate?
The InChIKey is YQAJFQRKEGCZLW-OWBHPGMISA-N. The full InChI is InChI=1S/C12H16FNO3/c1-4-17-12(14)10(15)8-5-7(2)6-9(13)11(8)16-3/h5-6,10,14-15H,4H2,1-3H3/b14-12-.
What are the key properties of ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate?
ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate has a molecular weight of 241.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-2-methoxy-5-methylphenyl)-2-hydroxyethanimidate is sourced from PubChem (CID 13216661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).