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

C18H18F3NO3 — CID 170885673

IUPACethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO3/c1-2-24-17(23)16(22)11-13-5-3-4-6-15(13)12-7-9-14(10-8-12)25-18(19,20)21/h3-10,16H,2,11,22H2,1H3
InChIKeyCDDOINHMMQUIRS-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.69
Rot. Bonds6

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

ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate (PubChem CID 170885673) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
PubChem CID170885673
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Nameethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO3/c1-2-24-17(23)16(22)11-13-5-3-4-6-15(13)12-7-9-14(10-8-12)25-18(19,20)21/h3-10,16H,2,11,22H2,1H3
InChIKeyCDDOINHMMQUIRS-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate (CID 170885673) is ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate is CCOC(=O)C(N)Cc1ccccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
The InChIKey is CDDOINHMMQUIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-2-24-17(23)16(22)11-13-5-3-4-6-15(13)12-7-9-14(10-8-12)25-18(19,20)21/h3-10,16H,2,11,22H2,1H3.
What are the key properties of ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate?
ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate has a molecular weight of 353.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate is sourced from PubChem (CID 170885673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).