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

C23H34F3N — CID 142475292

IUPAC1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(C)(C)CC1
InChIInChI=1S/C23H34F3N/c1-17(2)15-20(27-13-11-21(3,4)12-14-27)16-22(5,6)18-7-9-19(10-8-18)23(24,25)26/h7-10,15,20H,11-14,16H2,1-6H3
InChIKeyPBXXKBLRMUXXFP-UHFFFAOYSA-N
MW381.53 g/mol
LogP6.83
Rot. Bonds5

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

1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine (PubChem CID 142475292) has the molecular formula C23H34F3N and a molecular weight of 381.53 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine.

Molecular Properties

Compound Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine
PubChem CID142475292
Molecular FormulaC23H34F3N
Molecular Weight381.53 g/mol
Exact Mass381.26
IUPAC Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(C)(C)CC1
InChIInChI=1S/C23H34F3N/c1-17(2)15-20(27-13-11-21(3,4)12-14-27)16-22(5,6)18-7-9-19(10-8-18)23(24,25)26/h7-10,15,20H,11-14,16H2,1-6H3
InChIKeyPBXXKBLRMUXXFP-UHFFFAOYSA-N
XLogP6.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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]-4,4-dimethylpiperidine?
The IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine (CID 142475292) is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine.
What is the SMILES notation for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine?
The canonical SMILES for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine is CC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(C)(C)CC1.
What is the InChIKey of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine?
The InChIKey is PBXXKBLRMUXXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N/c1-17(2)15-20(27-13-11-21(3,4)12-14-27)16-22(5,6)18-7-9-19(10-8-18)23(24,25)26/h7-10,15,20H,11-14,16H2,1-6H3.
What are the key properties of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine?
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4,4-dimethylpiperidine has a molecular weight of 381.53 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 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]-4,4-dimethylpiperidine is sourced from PubChem (CID 142475292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).