[(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate

C17H20F3NO2 — CID 162405631

IUPAC[(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESCC1(C/C=N/OC(=O)c2ccc(C(F)(F)F)cc2)CCCCC1
InChIInChI=1S/C17H20F3NO2/c1-16(9-3-2-4-10-16)11-12-21-23-15(22)13-5-7-14(8-6-13)17(18,19)20/h5-8,12H,2-4,9-11H2,1H3/b21-12+
InChIKeyMYIYCYOKZOFKRF-CIAFOILYSA-N
MW327.35 g/mol
LogP5.21
Rot. Bonds4

About [(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate

[(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate (PubChem CID 162405631) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is [(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate
PubChem CID162405631
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name[(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESCC1(C/C=N/OC(=O)c2ccc(C(F)(F)F)cc2)CCCCC1
InChIInChI=1S/C17H20F3NO2/c1-16(9-3-2-4-10-16)11-12-21-23-15(22)13-5-7-14(8-6-13)17(18,19)20/h5-8,12H,2-4,9-11H2,1H3/b21-12+
InChIKeyMYIYCYOKZOFKRF-CIAFOILYSA-N
XLogP5.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.35
LogP ≤ 55.21
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-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate (CID 162405631) is [(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate is CC1(C/C=N/OC(=O)c2ccc(C(F)(F)F)cc2)CCCCC1.
What is the InChIKey of [(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The InChIKey is MYIYCYOKZOFKRF-CIAFOILYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-16(9-3-2-4-10-16)11-12-21-23-15(22)13-5-7-14(8-6-13)17(18,19)20/h5-8,12H,2-4,9-11H2,1H3/b21-12+.
What are the key properties of [(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate?
[(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate has a molecular weight of 327.35 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 162405631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).