1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine

C18H28FN — CID 131990582

IUPAC1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine
SMILESC=C/C=C(F)\C=C(/C=C)C1CCC(C)CN1C(C)(C)C
InChIInChI=1S/C18H28FN/c1-7-9-16(19)12-15(8-2)17-11-10-14(3)13-20(17)18(4,5)6/h7-9,12,14,17H,1-2,10-11,13H2,3-6H3/b15-12+,16-9+
InChIKeyVRWHDAFMDOGHNC-YZNWVECCSA-N
MW277.43 g/mol
LogP5.04
Rot. Bonds4

About 1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine

1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine (PubChem CID 131990582) has the molecular formula C18H28FN and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine
PubChem CID131990582
Molecular FormulaC18H28FN
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine
SMILESC=C/C=C(F)\C=C(/C=C)C1CCC(C)CN1C(C)(C)C
InChIInChI=1S/C18H28FN/c1-7-9-16(19)12-15(8-2)17-11-10-14(3)13-20(17)18(4,5)6/h7-9,12,14,17H,1-2,10-11,13H2,3-6H3/b15-12+,16-9+
InChIKeyVRWHDAFMDOGHNC-YZNWVECCSA-N
XLogP5.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine?
The IUPAC name of 1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine (CID 131990582) is 1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine.
What is the SMILES notation for 1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine?
The canonical SMILES for 1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine is C=C/C=C(F)\C=C(/C=C)C1CCC(C)CN1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine?
The InChIKey is VRWHDAFMDOGHNC-YZNWVECCSA-N. The full InChI is InChI=1S/C18H28FN/c1-7-9-16(19)12-15(8-2)17-11-10-14(3)13-20(17)18(4,5)6/h7-9,12,14,17H,1-2,10-11,13H2,3-6H3/b15-12+,16-9+.
What are the key properties of 1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine?
1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine has a molecular weight of 277.43 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(3E,5E)-5-fluoroocta-1,3,5,7-tetraen-3-yl]-5-methylpiperidine is sourced from PubChem (CID 131990582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).