2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid

C13H14F3NO4 — CID 107104773

IUPAC2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
SMILESCCN(C(C)=O)C(C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-3-17(8(2)18)11(12(19)20)9-5-4-6-10(7-9)21-13(14,15)16/h4-7,11H,3H2,1-2H3,(H,19,20)
InChIKeyZEOPWWQVVTUMDK-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.58
Rot. Bonds5

About 2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid

2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 107104773) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
PubChem CID107104773
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
SMILESCCN(C(C)=O)C(C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-3-17(8(2)18)11(12(19)20)9-5-4-6-10(7-9)21-13(14,15)16/h4-7,11H,3H2,1-2H3,(H,19,20)
InChIKeyZEOPWWQVVTUMDK-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid (CID 107104773) is 2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid is CCN(C(C)=O)C(C(=O)O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is ZEOPWWQVVTUMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-3-17(8(2)18)11(12(19)20)9-5-4-6-10(7-9)21-13(14,15)16/h4-7,11H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 305.25 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 107104773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).