3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid

C12H12F3NO4 — CID 63651895

IUPAC3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-7(17)16-9(6-11(18)19)8-4-2-3-5-10(8)20-12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyVFVXGAPLNTXKIX-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.24
Rot. Bonds5

About 3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid

3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 63651895) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID63651895
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-7(17)16-9(6-11(18)19)8-4-2-3-5-10(8)20-12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyVFVXGAPLNTXKIX-UHFFFAOYSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylamino)-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 65236587
3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid
CID 63651224
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 171878259
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532
(3R)-3-acetamido-3-phenyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 41188300
3-acetamido-3-(4-methylphenyl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 46691343
(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
CID 78947603
4-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119204666
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
(3R)-3-acetamido-3-(2-cyclopropylphenyl)propanoic acid
CID 79978199
(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 104930292
3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
CID 119250389

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid (CID 63651895) is 3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid is CC(=O)NC(CC(=O)O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is VFVXGAPLNTXKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-7(17)16-9(6-11(18)19)8-4-2-3-5-10(8)20-12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 291.23 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 63651895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).