(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid

C22H18F3N3O4 — CID 167797553

IUPAC(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(C(=O)Oc2ccc(/N=N/c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O2.C2HF3O2/c21-14-15-6-8-16(9-7-15)20(24)25-19-12-10-18(11-13-19)23-22-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-13H,14,21H2;(H,6,7)/b23-22+;
InChIKeyOIPAVKVVRANRII-PGCQSHBKSA-N
MW445.40 g/mol
LogP5.41
Rot. Bonds5

About (4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid

(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid (PubChem CID 167797553) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is (4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid
PubChem CID167797553
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(C(=O)Oc2ccc(/N=N/c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N3O2.C2HF3O2/c21-14-15-6-8-16(9-7-15)20(24)25-19-12-10-18(11-13-19)23-22-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-13H,14,21H2;(H,6,7)/b23-22+;
InChIKeyOIPAVKVVRANRII-PGCQSHBKSA-N
XLogP5.41
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate
CID 122398247
(4-carbamoylphenyl) 4-(aminomethyl)benzoate
CID 166334939
[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid
CID 24853966
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
[4-(aminomethyl)phenyl] 4-chlorobenzoate;ethane
CID 144735667
2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 22010103
(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 70207197
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
CID 102425089
ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
CID 145376493
phenyl 4-[(4-pent-4-enoxyphenyl)diazenyl]benzoate
CID 132515552
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412

Frequently Asked Questions

What is the IUPAC name of (4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid (CID 167797553) is (4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid is NCc1ccc(C(=O)Oc2ccc(/N=N/c3ccccc3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is OIPAVKVVRANRII-PGCQSHBKSA-N. The full InChI is InChI=1S/C20H17N3O2.C2HF3O2/c21-14-15-6-8-16(9-7-15)20(24)25-19-12-10-18(11-13-19)23-22-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-13H,14,21H2;(H,6,7)/b23-22+;.
What are the key properties of (4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid?
(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 445.40 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167797553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).