ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate

C18H18F3NO3 — CID 175004873

IUPACethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESCCOC(=O)CC(N)c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C18H18F3NO3/c1-2-24-17(23)11-15(22)13-7-5-6-12(10-13)14-8-3-4-9-16(14)25-18(19,20)21/h3-10,15H,2,11,22H2,1H3
InChIKeyVAIWQDLYXXWNIS-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.21
Rot. Bonds6

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

ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate (PubChem CID 175004873) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate
PubChem CID175004873
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Nameethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESCCOC(=O)CC(N)c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C18H18F3NO3/c1-2-24-17(23)11-15(22)13-7-5-6-12(10-13)14-8-3-4-9-16(14)25-18(19,20)21/h3-10,15H,2,11,22H2,1H3
InChIKeyVAIWQDLYXXWNIS-UHFFFAOYSA-N
XLogP4.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-3-[3-(2-methoxyphenyl)phenyl]propanoate
CID 175002076
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl (3S)-3-amino-3-[3-(2,3-difluorophenyl)phenyl]propanoate
CID 140935410
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
ethyl (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoate
CID 140935430
ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate
CID 140935831
ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate
CID 140935860
ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate
CID 140815184
1-methyl-3-[2-(trifluoromethoxy)phenyl]benzene
CID 69482191
ethyl 3-amino-3-[3-(5-chlorothiophen-2-yl)phenyl]propanoate
CID 175005334
ethyl (3R)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
CID 140935923
ethyl (3S)-3-amino-3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoate
CID 140935887

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate (CID 175004873) is ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate is CCOC(=O)CC(N)c1cccc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate?
The InChIKey is VAIWQDLYXXWNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-2-24-17(23)11-15(22)13-7-5-6-12(10-13)14-8-3-4-9-16(14)25-18(19,20)21/h3-10,15H,2,11,22H2,1H3.
What are the key properties of ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate?
ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate has a molecular weight of 353.34 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate is sourced from PubChem (CID 175004873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).