ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate

C20H23F2NO2 — CID 175327168

IUPACethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate
SMILESCCOC(=O)CC(N)c1c(C)c(-c2cc(F)ccc2C)cc(C)c1F
InChIInChI=1S/C20H23F2NO2/c1-5-25-18(24)10-17(23)19-13(4)16(8-12(3)20(19)22)15-9-14(21)7-6-11(15)2/h6-9,17H,5,10,23H2,1-4H3
InChIKeyZEUHLSLIFITMNF-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.51
Rot. Bonds5

About ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate

ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate (PubChem CID 175327168) has the molecular formula C20H23F2NO2 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate
PubChem CID175327168
Molecular FormulaC20H23F2NO2
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nameethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate
SMILESCCOC(=O)CC(N)c1c(C)c(-c2cc(F)ccc2C)cc(C)c1F
InChIInChI=1S/C20H23F2NO2/c1-5-25-18(24)10-17(23)19-13(4)16(8-12(3)20(19)22)15-9-14(21)7-6-11(15)2/h6-9,17H,5,10,23H2,1-4H3
InChIKeyZEUHLSLIFITMNF-UHFFFAOYSA-N
XLogP4.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-[2-fluoro-3,6-dimethyl-5-(2-methylphenyl)phenyl]propanoic acid;hydrochloride
CID 175327063
ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate
CID 156728266
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate
CID 175563163
ethyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171235294
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
methyl (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)propanoate
CID 171249430

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate (CID 175327168) is ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate is CCOC(=O)CC(N)c1c(C)c(-c2cc(F)ccc2C)cc(C)c1F.
What is the InChIKey of ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate?
The InChIKey is ZEUHLSLIFITMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO2/c1-5-25-18(24)10-17(23)19-13(4)16(8-12(3)20(19)22)15-9-14(21)7-6-11(15)2/h6-9,17H,5,10,23H2,1-4H3.
What are the key properties of ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate?
ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate has a molecular weight of 347.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[2-fluoro-5-(5-fluoro-2-methylphenyl)-3,6-dimethylphenyl]propanoate is sourced from PubChem (CID 175327168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).