[4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate

C23H19F3N2O2 — CID 102305311

IUPAC[4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
SMILESCN(C)c1ccc(/N=C/c2ccc(C(=O)Oc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C23H19F3N2O2/c1-28(2)20-11-9-19(10-12-20)27-15-16-3-5-17(6-4-16)22(29)30-21-13-7-18(8-14-21)23(24,25)26/h3-15H,1-2H3/b27-15+
InChIKeyJGCYTIOZHFUOQK-JFLMPSFJSA-N
MW412.41 g/mol
LogP5.74
Rot. Bonds5

About [4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate

[4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate (PubChem CID 102305311) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
PubChem CID102305311
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name[4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
SMILESCN(C)c1ccc(/N=C/c2ccc(C(=O)Oc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C23H19F3N2O2/c1-28(2)20-11-9-19(10-12-20)27-15-16-3-5-17(6-4-16)22(29)30-21-13-7-18(8-14-21)23(24,25)26/h3-15H,1-2H3/b27-15+
InChIKeyJGCYTIOZHFUOQK-JFLMPSFJSA-N
XLogP5.74
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102305246
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 102305243
(4-methoxyphenyl) 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
CID 102305273
[4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate
CID 102302311
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016503
[4-[[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 101009620
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate (CID 102305311) is [4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate is CN(C)c1ccc(/N=C/c2ccc(C(=O)Oc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate?
The InChIKey is JGCYTIOZHFUOQK-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H19F3N2O2/c1-28(2)20-11-9-19(10-12-20)27-15-16-3-5-17(6-4-16)22(29)30-21-13-7-18(8-14-21)23(24,25)26/h3-15H,1-2H3/b27-15+.
What are the key properties of [4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate?
[4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate has a molecular weight of 412.41 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate is sourced from PubChem (CID 102305311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).