[4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate

C22H13F3N2O2 — CID 102302311

IUPAC[4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate
SMILESN#Cc1ccc(/C=N/c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C22H13F3N2O2/c23-22(24,25)18-7-5-17(6-8-18)21(28)29-20-11-9-19(10-12-20)27-14-16-3-1-15(13-26)2-4-16/h1-12,14H/b27-14+
InChIKeyCDRYCIRLZLWBQH-MZJWZYIUSA-N
MW394.35 g/mol
LogP5.55
Rot. Bonds4

About [4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate

[4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 102302311) has the molecular formula C22H13F3N2O2 and a molecular weight of 394.35 g/mol. Its IUPAC name is [4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate
PubChem CID102302311
Molecular FormulaC22H13F3N2O2
Molecular Weight394.35 g/mol
Exact Mass394.09
IUPAC Name[4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate
SMILESN#Cc1ccc(/C=N/c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C22H13F3N2O2/c23-22(24,25)18-7-5-17(6-8-18)21(28)29-20-11-9-19(10-12-20)27-14-16-3-1-15(13-26)2-4-16/h1-12,14H/b27-14+
InChIKeyCDRYCIRLZLWBQH-MZJWZYIUSA-N
XLogP5.55
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.35
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-fluorophenyl)iminomethyl]phenyl] 4-cyanobenzoate
CID 102305247
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102305246
[4-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
CID 102305311
[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-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate
CID 4623457
[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016503
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
(4-cyanophenyl) 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzoate
CID 71320861
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate
CID 101122145

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate (CID 102302311) is [4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate is N#Cc1ccc(/C=N/c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is CDRYCIRLZLWBQH-MZJWZYIUSA-N. The full InChI is InChI=1S/C22H13F3N2O2/c23-22(24,25)18-7-5-17(6-8-18)21(28)29-20-11-9-19(10-12-20)27-14-16-3-1-15(13-26)2-4-16/h1-12,14H/b27-14+.
What are the key properties of [4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate?
[4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 394.35 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 102302311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).