2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid

C12H12F3NO3 — CID 5493512

IUPAC2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid
SMILESC/C(Cc1cccc(C(F)(F)F)c1)=N/OCC(=O)O
InChIInChI=1S/C12H12F3NO3/c1-8(16-19-7-11(17)18)5-9-3-2-4-10(6-9)12(13,14)15/h2-4,6H,5,7H2,1H3,(H,17,18)/b16-8-
InChIKeySRZZWQGRDDKVSZ-PXNMLYILSA-N
MW275.23 g/mol
LogP2.72
Rot. Bonds5

About 2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid

2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid (PubChem CID 5493512) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid
PubChem CID5493512
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid
SMILESC/C(Cc1cccc(C(F)(F)F)c1)=N/OCC(=O)O
InChIInChI=1S/C12H12F3NO3/c1-8(16-19-7-11(17)18)5-9-3-2-4-10(6-9)12(13,14)15/h2-4,6H,5,7H2,1H3,(H,17,18)/b16-8-
InChIKeySRZZWQGRDDKVSZ-PXNMLYILSA-N
XLogP2.72
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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{[(Diphenylmethylene)amino]oxy}acetic acid
CID 14960361
Acetophenone, O-(carboxymethyl)oxime
CID 6391493
(1-Phenyl-ethylideneaminooxy)-acetic acid
CID 5359584
2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetic acid
CID 9645606
2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyacetic acid
CID 12385361
2-[(E)-1-(4-cyclopropylphenyl)ethylideneamino]oxyacetic acid
CID 12385364
2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyacetic acid
CID 12385365
2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxyacetic acid
CID 12486433
2-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropanoic acid
CID 46193838

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid?
The IUPAC name of 2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid (CID 5493512) is 2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid is C/C(Cc1cccc(C(F)(F)F)c1)=N/OCC(=O)O.
What is the InChIKey of 2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid?
The InChIKey is SRZZWQGRDDKVSZ-PXNMLYILSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-8(16-19-7-11(17)18)5-9-3-2-4-10(6-9)12(13,14)15/h2-4,6H,5,7H2,1H3,(H,17,18)/b16-8-.
What are the key properties of 2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid?
2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid has a molecular weight of 275.23 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]oxyacetic acid is sourced from PubChem (CID 5493512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).