4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid

C15H9F4NO2 — CID 23333886

IUPAC4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/c2cccc(F)c2C(F)(F)F)cc1
InChIInChI=1S/C15H9F4NO2/c16-11-2-1-3-12(13(11)15(17,18)19)20-8-9-4-6-10(7-5-9)14(21)22/h1-8H,(H,21,22)/b20-8+
InChIKeyMSKWJDVGZDOREA-DNTJNYDQSA-N
MW311.23 g/mol
LogP4.29
Rot. Bonds3

About 4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid

4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid (PubChem CID 23333886) has the molecular formula C15H9F4NO2 and a molecular weight of 311.23 g/mol. Its IUPAC name is 4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid
PubChem CID23333886
Molecular FormulaC15H9F4NO2
Molecular Weight311.23 g/mol
Exact Mass311.06
IUPAC Name4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/c2cccc(F)c2C(F)(F)F)cc1
InChIInChI=1S/C15H9F4NO2/c16-11-2-1-3-12(13(11)15(17,18)19)20-8-9-4-6-10(7-5-9)14(21)22/h1-8H,(H,21,22)/b20-8+
InChIKeyMSKWJDVGZDOREA-DNTJNYDQSA-N
XLogP4.29
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 54.29
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

4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
N-(2-fluorophenyl)-1-(4-fluorophenyl)methanimine
CID 23329235
4-[(2-fluorophenyl)iminomethyl]-N,N-diphenylaniline
CID 23851446
4-[(4-hydroxyphenyl)methylideneamino]benzoic acid
CID 2306645
1-phenyl-N-[2-(trifluoromethyl)phenyl]methanimine
CID 15195578
4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid
CID 2495897
4-[(4-methylphenyl)iminomethyl]benzoic acid
CID 3402295
4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid
CID 122371002
4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5391553
3-[(4-ethenylphenyl)methylideneamino]-2-hydroxybenzoic acid
CID 59042085
2-[(2,3-difluorophenyl)methylideneamino]benzoic acid
CID 23333881
(Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 155342670

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid?
The IUPAC name of 4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid (CID 23333886) is 4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid is O=C(O)c1ccc(/C=N/c2cccc(F)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid?
The InChIKey is MSKWJDVGZDOREA-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H9F4NO2/c16-11-2-1-3-12(13(11)15(17,18)19)20-8-9-4-6-10(7-5-9)14(21)22/h1-8H,(H,21,22)/b20-8+.
What are the key properties of 4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid?
4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid has a molecular weight of 311.23 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-2-(trifluoromethyl)phenyl]iminomethyl]benzoic acid is sourced from PubChem (CID 23333886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).