4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid

C15H16F3NO5 — CID 46982763

IUPAC4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid
SMILESCCC(=O)c1ccc(OCC(=O)NC(CC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO5/c1-2-11(20)9-3-5-10(6-4-9)24-8-13(21)19-12(7-14(22)23)15(16,17)18/h3-6,12H,2,7-8H2,1H3,(H,19,21)(H,22,23)
InChIKeyMWROAMHANOCENC-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.18
Rot. Bonds8

About 4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid

4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid (PubChem CID 46982763) has the molecular formula C15H16F3NO5 and a molecular weight of 347.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid
PubChem CID46982763
Molecular FormulaC15H16F3NO5
Molecular Weight347.29 g/mol
Exact Mass347.10
IUPAC Name4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid
SMILESCCC(=O)c1ccc(OCC(=O)NC(CC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO5/c1-2-11(20)9-3-5-10(6-4-9)24-8-13(21)19-12(7-14(22)23)15(16,17)18/h3-6,12H,2,7-8H2,1H3,(H,19,21)(H,22,23)
InChIKeyMWROAMHANOCENC-UHFFFAOYSA-N
XLogP2.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-diphenylethyl)-2-(4-propanoylphenoxy)acetamide
CID 56522918
2-(4-propanoylphenoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052429
2-(4-propanoylphenoxy)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 38782533
4-fluoro-N'-[2-(4-propanoylphenoxy)acetyl]benzohydrazide
CID 7946133
N-[1-(2-bromophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 16548375
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7788075
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7788220
N-(4-ethoxyphenyl)-2-(4-propanoylphenoxy)acetamide
CID 2542308
N-[2-(methylamino)propyl]-2-(4-propanoylphenoxy)acetamide
CID 120828053
N-(3,3-diphenylpropyl)-2-(4-propanoylphenoxy)acetamide
CID 7935611
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7695372
N-[(1R)-1-naphthalen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide
CID 7733632

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid (CID 46982763) is 4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid is CCC(=O)c1ccc(OCC(=O)NC(CC(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid?
The InChIKey is MWROAMHANOCENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5/c1-2-11(20)9-3-5-10(6-4-9)24-8-13(21)19-12(7-14(22)23)15(16,17)18/h3-6,12H,2,7-8H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid?
4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid has a molecular weight of 347.29 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[[2-(4-propanoylphenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 46982763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).