3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid

C21H15F3N2O2 — CID 169382658

IUPAC3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C=NNc3ccccc3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O2/c22-21(23,24)18-11-16(10-17(12-18)20(27)28)15-8-6-14(7-9-15)13-25-26-19-4-2-1-3-5-19/h1-13,26H,(H,27,28)
InChIKeyONRXSMMSJVXYJV-UHFFFAOYSA-N
MW384.36 g/mol
LogP5.52
Rot. Bonds5

About 3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid

3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 169382658) has the molecular formula C21H15F3N2O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid
PubChem CID169382658
Molecular FormulaC21H15F3N2O2
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C=NNc3ccccc3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O2/c22-21(23,24)18-11-16(10-17(12-18)20(27)28)15-8-6-14(7-9-15)13-25-26-19-4-2-1-3-5-19/h1-13,26H,(H,27,28)
InChIKeyONRXSMMSJVXYJV-UHFFFAOYSA-N
XLogP5.52
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.52
H-Bond Donors ≤ 52
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

3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
N-[(Z)-(4-phenylphenyl)methylideneamino]aniline
CID 5356673
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
3-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzoate
CID 7529688
3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596939
2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzoic acid
CID 75665244
4-chloro-2-[4-[(phenylhydrazinylidene)methyl]phenyl]benzoic acid
CID 169382644
N-[[4-(3,4-dimethylphenyl)phenyl]methylideneamino]aniline
CID 169382287
3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 139392279
N-[[3-iodo-4-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 169384130
4-[5-[(E)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 51138316
3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110505202

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid (CID 169382658) is 3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(-c2ccc(C=NNc3ccccc3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is ONRXSMMSJVXYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2/c22-21(23,24)18-11-16(10-17(12-18)20(27)28)15-8-6-14(7-9-15)13-25-26-19-4-2-1-3-5-19/h1-13,26H,(H,27,28).
What are the key properties of 3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid?
3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 384.36 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 169382658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).