2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid

C11H9F4NO2 — CID 123850842

IUPAC2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid
SMILESC/C(=N\CC(=O)O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H9F4NO2/c1-6(16-5-10(17)18)8-4-7(11(13,14)15)2-3-9(8)12/h2-4H,5H2,1H3,(H,17,18)/b16-6+
InChIKeyYWHHEEWQZQLYRQ-OMCISZLKSA-N
MW263.19 g/mol
LogP2.74
Rot. Bonds3

About 2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid

2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid (PubChem CID 123850842) has the molecular formula C11H9F4NO2 and a molecular weight of 263.19 g/mol. Its IUPAC name is 2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid.

Molecular Properties

Compound Name2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid
PubChem CID123850842
Molecular FormulaC11H9F4NO2
Molecular Weight263.19 g/mol
Exact Mass263.06
IUPAC Name2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid
SMILESC/C(=N\CC(=O)O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H9F4NO2/c1-6(16-5-10(17)18)8-4-7(11(13,14)15)2-3-9(8)12/h2-4H,5H2,1H3,(H,17,18)/b16-6+
InChIKeyYWHHEEWQZQLYRQ-OMCISZLKSA-N
XLogP2.74
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 18795518
2-fluoro-N-(3-methylbut-2-enyl)-5-(trifluoromethyl)benzamide
CID 103528233
2-fluoro-5-(trifluoromethyl)benzamide;hydrobromide
CID 68534257
N-(1-chloro-2-methylpropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 113271226
(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874
(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107821699
N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 23212872
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573
(1Z)-2-fluoro-N-hydroxy-5-(trifluoromethyl)benzenecarboximidoyl chloride
CID 87352351
2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 154500330
2-fluoro-N-(2-methoxyethoxy)-5-(trifluoromethyl)benzamide
CID 80712032
2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid?
The IUPAC name of 2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid (CID 123850842) is 2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid.
What is the SMILES notation for 2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid?
The canonical SMILES for 2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid is C/C(=N\CC(=O)O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid?
The InChIKey is YWHHEEWQZQLYRQ-OMCISZLKSA-N. The full InChI is InChI=1S/C11H9F4NO2/c1-6(16-5-10(17)18)8-4-7(11(13,14)15)2-3-9(8)12/h2-4H,5H2,1H3,(H,17,18)/b16-6+.
What are the key properties of 2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid?
2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid has a molecular weight of 263.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]acetic acid is sourced from PubChem (CID 123850842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).