1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine

C22H32F3NO — CID 155138863

IUPAC1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine
SMILESCOC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H32F3NO/c1-16(2)14-19(26-12-10-20(27-5)11-13-26)15-21(3,4)17-6-8-18(9-7-17)22(23,24)25/h6-9,14,19-20H,10-13,15H2,1-5H3
InChIKeyGZBRNOCHTHUCNE-UHFFFAOYSA-N
MW383.50 g/mol
LogP5.82
Rot. Bonds6

About 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine

1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine (PubChem CID 155138863) has the molecular formula C22H32F3NO and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine.

Molecular Properties

Compound Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine
PubChem CID155138863
Molecular FormulaC22H32F3NO
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine
SMILESCOC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H32F3NO/c1-16(2)14-19(26-12-10-20(27-5)11-13-26)15-21(3,4)17-6-8-18(9-7-17)22(23,24)25/h6-9,14,19-20H,10-13,15H2,1-5H3
InChIKeyGZBRNOCHTHUCNE-UHFFFAOYSA-N
XLogP5.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine?
The IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine (CID 155138863) is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine.
What is the SMILES notation for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine?
The canonical SMILES for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine is COC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine?
The InChIKey is GZBRNOCHTHUCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO/c1-16(2)14-19(26-12-10-20(27-5)11-13-26)15-21(3,4)17-6-8-18(9-7-17)22(23,24)25/h6-9,14,19-20H,10-13,15H2,1-5H3.
What are the key properties of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine?
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine has a molecular weight of 383.50 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-methoxypiperidine is sourced from PubChem (CID 155138863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).