3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid

C11H10F3NO3 — CID 10400412

IUPAC3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid
SMILESO=C(O)CCO/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+
InChIKeyNBNFAYOWJREHBN-VIZOYTHASA-N
MW261.20 g/mol
LogP2.53
Rot. Bonds5

About 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid

3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid (PubChem CID 10400412) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid
PubChem CID10400412
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid
SMILESO=C(O)CCO/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+
InChIKeyNBNFAYOWJREHBN-VIZOYTHASA-N
XLogP2.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid?
The IUPAC name of 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid (CID 10400412) is 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid.
What is the SMILES notation for 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid?
The canonical SMILES for 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid is O=C(O)CCO/N=C/c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid?
The InChIKey is NBNFAYOWJREHBN-VIZOYTHASA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+.
What are the key properties of 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid?
3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid has a molecular weight of 261.20 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid is sourced from PubChem (CID 10400412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).