[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate

C15H19FN2O2 — CID 6158230

IUPAC[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate
SMILESCC1CN(C)C(C)C/C1=N\OC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H19FN2O2/c1-10-9-18(3)11(2)8-14(10)17-20-15(19)12-4-6-13(16)7-5-12/h4-7,10-11H,8-9H2,1-3H3/b17-14+
InChIKeyBBOGVVJGROGHRN-SAPNQHFASA-N
MW278.33 g/mol
LogP2.70
Rot. Bonds2

About [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate

[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate (PubChem CID 6158230) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate
PubChem CID6158230
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate
SMILESCC1CN(C)C(C)C/C1=N\OC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H19FN2O2/c1-10-9-18(3)11(2)8-14(10)17-20-15(19)12-4-6-13(16)7-5-12/h4-7,10-11H,8-9H2,1-3H3/b17-14+
InChIKeyBBOGVVJGROGHRN-SAPNQHFASA-N
XLogP2.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate?
The IUPAC name of [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate (CID 6158230) is [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate.
What is the SMILES notation for [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate?
The canonical SMILES for [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate is CC1CN(C)C(C)C/C1=N\OC(=O)c1ccc(F)cc1.
What is the InChIKey of [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate?
The InChIKey is BBOGVVJGROGHRN-SAPNQHFASA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-10-9-18(3)11(2)8-14(10)17-20-15(19)12-4-6-13(16)7-5-12/h4-7,10-11H,8-9H2,1-3H3/b17-14+.
What are the key properties of [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate?
[(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate has a molecular weight of 278.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1,2,5-trimethylpiperidin-4-ylidene)amino] 4-fluorobenzoate is sourced from PubChem (CID 6158230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).