2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid

C14H18F3NO3 — CID 91791039

IUPAC2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid
SMILESCCN(Cc1ccccc1OC(C)C(=O)O)CC(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-3-18(9-14(15,16)17)8-11-6-4-5-7-12(11)21-10(2)13(19)20/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyJSMGBIFZSICKLL-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.92
Rot. Bonds7

About 2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid

2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid (PubChem CID 91791039) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid
PubChem CID91791039
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid
SMILESCCN(Cc1ccccc1OC(C)C(=O)O)CC(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-3-18(9-14(15,16)17)8-11-6-4-5-7-12(11)21-10(2)13(19)20/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)
InChIKeyJSMGBIFZSICKLL-UHFFFAOYSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid (CID 91791039) is 2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid is CCN(Cc1ccccc1OC(C)C(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid?
The InChIKey is JSMGBIFZSICKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-3-18(9-14(15,16)17)8-11-6-4-5-7-12(11)21-10(2)13(19)20/h4-7,10H,3,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid?
2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid has a molecular weight of 305.30 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 91791039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).