2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid

C12H12F3NO4 — CID 65442776

IUPAC2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid
SMILESCC(=O)NC(COc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-7(17)16-9(11(18)19)6-20-10-5-3-2-4-8(10)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyPEHSEYALHFEEQG-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.67
Rot. Bonds5

About 2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid

2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 65442776) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is 2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID65442776
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Name2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid
SMILESCC(=O)NC(COc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-7(17)16-9(11(18)19)6-20-10-5-3-2-4-8(10)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyPEHSEYALHFEEQG-UHFFFAOYSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 118862880
2-acetamido-3-(2-methoxyphenoxy)propanoic acid
CID 65443160
2-acetamido-3-(2-bromophenoxy)propanoic acid
CID 65442968
2-acetamido-3-(2-chlorophenoxy)propanoic acid
CID 65443959
2-acetamido-3-(2-iodophenoxy)propanoic acid
CID 65443376
2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid
CID 65441415
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202
2-acetamido-3-(4-fluorophenoxy)propanoic acid
CID 65442176
2-acetamido-3-(2-chloro-5-fluorophenoxy)propanoic acid
CID 114264196
2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid
CID 63041584
methyl 2-acetamido-3-(2-methoxyphenoxy)propanoate
CID 65442964
2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 107768555

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid (CID 65442776) is 2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid is CC(=O)NC(COc1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is PEHSEYALHFEEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-7(17)16-9(11(18)19)6-20-10-5-3-2-4-8(10)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid?
2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 291.22 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 65442776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).