3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid

C14H16F3NO3 — CID 57147319

IUPAC3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid
SMILESC=C(NOC(C(=O)O)C(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-8(2)12(13(19)20)21-18-9(3)10-5-4-6-11(7-10)14(15,16)17/h4-8,12,18H,3H2,1-2H3,(H,19,20)
InChIKeyGFJHSCLRZRQQJT-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.31
Rot. Bonds6

About 3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid

3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid (PubChem CID 57147319) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid
PubChem CID57147319
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid
SMILESC=C(NOC(C(=O)O)C(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-8(2)12(13(19)20)21-18-9(3)10-5-4-6-11(7-10)14(15,16)17/h4-8,12,18H,3H2,1-2H3,(H,19,20)
InChIKeyGFJHSCLRZRQQJT-UHFFFAOYSA-N
XLogP3.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56974051
3-(2-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56980972
3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57054153
2-[1-[3-(Trifluoromethyl)phenyl]prop-1-en-2-ylamino]oxyacetic acid
CID 57073008
3-[3-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57217620
3-(3-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57260376
Methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 91470250
3-Phenyl-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57036549

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid?
The IUPAC name of 3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid (CID 57147319) is 3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid.
What is the SMILES notation for 3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid?
The canonical SMILES for 3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid is C=C(NOC(C(=O)O)C(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid?
The InChIKey is GFJHSCLRZRQQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-8(2)12(13(19)20)21-18-9(3)10-5-4-6-11(7-10)14(15,16)17/h4-8,12,18H,3H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid?
3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid has a molecular weight of 303.28 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid is sourced from PubChem (CID 57147319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).