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

C22H16F3NO2 — CID 102305246

IUPAC[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C22H16F3NO2/c1-15-2-10-19(11-3-15)26-14-16-4-12-20(13-5-16)28-21(27)17-6-8-18(9-7-17)22(23,24)25/h2-14H,1H3/b26-14+
InChIKeyQRFQVDNVWLCBQX-VULFUBBASA-N
MW383.37 g/mol
LogP5.98
Rot. Bonds4

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

[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 102305246) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate
PubChem CID102305246
Molecular FormulaC22H16F3NO2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Name[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate
SMILESCc1ccc(/N=C/c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C22H16F3NO2/c1-15-2-10-19(11-3-15)26-14-16-4-12-20(13-5-16)28-21(27)17-6-8-18(9-7-17)22(23,24)25/h2-14H,1H3/b26-14+
InChIKeyQRFQVDNVWLCBQX-VULFUBBASA-N
XLogP5.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(trifluoromethyl)phenyl] 4-[[4-(dimethylamino)phenyl]iminomethyl]benzoate
CID 102305311
[4-[(4-cyanophenyl)methylideneamino]phenyl] 4-(trifluoromethyl)benzoate
CID 102302311
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 102305243
[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-fluoro-3-methylphenyl)iminomethyl]phenyl] 4-methylbenzoate;formaldehyde
CID 143730124
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
4-[(4-methylphenyl)iminomethyl]benzoic acid
CID 3402295

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate (CID 102305246) is [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate is Cc1ccc(/N=C/c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is QRFQVDNVWLCBQX-VULFUBBASA-N. The full InChI is InChI=1S/C22H16F3NO2/c1-15-2-10-19(11-3-15)26-14-16-4-12-20(13-5-16)28-21(27)17-6-8-18(9-7-17)22(23,24)25/h2-14H,1H3/b26-14+.
What are the key properties of [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate?
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 383.37 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 102305246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).