ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate

C18H18F3NO2 — CID 170885356

IUPACethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO2/c1-2-24-17(23)16(22)11-12-7-9-13(10-8-12)14-5-3-4-6-15(14)18(19,20)21/h3-10,16H,2,11,22H2,1H3
InChIKeyCYZZRMGOMVCYSW-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.81
Rot. Bonds5

About ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate

ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate (PubChem CID 170885356) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
PubChem CID170885356
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Nameethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO2/c1-2-24-17(23)16(22)11-12-7-9-13(10-8-12)14-5-3-4-6-15(14)18(19,20)21/h3-10,16H,2,11,22H2,1H3
InChIKeyCYZZRMGOMVCYSW-UHFFFAOYSA-N
XLogP3.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170883863
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79019964
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
CID 143533686
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 170885673
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
4-hydroxy-1-[4-[2-(trifluoromethyl)phenyl]phenyl]pentan-3-one
CID 67555749
ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
CID 170885040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate (CID 170885356) is ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate is CCOC(=O)C(N)Cc1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate?
The InChIKey is CYZZRMGOMVCYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-2-24-17(23)16(22)11-12-7-9-13(10-8-12)14-5-3-4-6-15(14)18(19,20)21/h3-10,16H,2,11,22H2,1H3.
What are the key properties of ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate?
ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate has a molecular weight of 337.34 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 170885356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).