[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate

C19H18F3NO2 — CID 6874158

IUPAC[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)O/N=C/c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO2/c1-18(2,3)15-10-8-13(9-11-15)17(24)25-23-12-14-6-4-5-7-16(14)19(20,21)22/h4-12H,1-3H3/b23-12+
InChIKeyUOGNCCKCEIOHAS-FSJBWODESA-N
MW349.35 g/mol
LogP5.19
Rot. Bonds3

About [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate

[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate (PubChem CID 6874158) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate
PubChem CID6874158
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)O/N=C/c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO2/c1-18(2,3)15-10-8-13(9-11-15)17(24)25-23-12-14-6-4-5-7-16(14)19(20,21)22/h4-12H,1-3H3/b23-12+
InChIKeyUOGNCCKCEIOHAS-FSJBWODESA-N
XLogP5.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate?
The IUPAC name of [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate (CID 6874158) is [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate.
What is the SMILES notation for [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate?
The canonical SMILES for [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)O/N=C/c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate?
The InChIKey is UOGNCCKCEIOHAS-FSJBWODESA-N. The full InChI is InChI=1S/C19H18F3NO2/c1-18(2,3)15-10-8-13(9-11-15)17(24)25-23-12-14-6-4-5-7-16(14)19(20,21)22/h4-12H,1-3H3/b23-12+.
What are the key properties of [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate?
[(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate has a molecular weight of 349.35 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(trifluoromethyl)phenyl]methylideneamino] 4-tert-butylbenzoate is sourced from PubChem (CID 6874158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).