4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid

C18H12F3N3O2 — CID 145494332

IUPAC4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid
SMILESN#CC(/C=N/c1ccc(C(=O)O)cc1)=C(/N)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)15-4-2-1-3-14(15)16(23)12(9-22)10-24-13-7-5-11(6-8-13)17(25)26/h1-8,10H,23H2,(H,25,26)/b16-12-,24-10+
InChIKeyIMYUNJFLVVSASP-RWRGMRTESA-N
MW359.31 g/mol
LogP4.00
Rot. Bonds4

About 4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid

4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid (PubChem CID 145494332) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid
PubChem CID145494332
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid
SMILESN#CC(/C=N/c1ccc(C(=O)O)cc1)=C(/N)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)15-4-2-1-3-14(15)16(23)12(9-22)10-24-13-7-5-11(6-8-13)17(25)26/h1-8,10H,23H2,(H,25,26)/b16-12-,24-10+
InChIKeyIMYUNJFLVVSASP-RWRGMRTESA-N
XLogP4.00
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 59499325
potassium 2-(trifluoromethyl)benzoate
CID 162538888
3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 172704714
4-phenyldiazenylbenzoic acid
CID 15276
3-amino-4,4,4-trifluoro-2-(phenyliminomethyl)but-2-enamide
CID 173494071
2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 67899653
(E)-3-amino-3-(4-fluorophenyl)-2-(phenyliminomethyl)prop-2-enamide
CID 178135142
1-cyanoethenyl 2-(trifluoromethyl)benzoate
CID 154449158
4-[(2-oxo-2-phenanthren-9-ylethylidene)amino]benzoic acid
CID 5272194
chloro hypochlorite;copper;2-(trifluoromethyl)benzamide
CID 159662780
2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate
CID 91726282
2-(1-amino-2,2-dicyanoethenyl)benzoic acid
CID 162401545

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid (CID 145494332) is 4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid is N#CC(/C=N/c1ccc(C(=O)O)cc1)=C(/N)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid?
The InChIKey is IMYUNJFLVVSASP-RWRGMRTESA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)15-4-2-1-3-14(15)16(23)12(9-22)10-24-13-7-5-11(6-8-13)17(25)26/h1-8,10H,23H2,(H,25,26)/b16-12-,24-10+.
What are the key properties of 4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid?
4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid has a molecular weight of 359.31 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-amino-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enylidene]amino]benzoic acid is sourced from PubChem (CID 145494332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).