4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine

C17H26F3NO — CID 145108003

IUPAC4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine
SMILESC=C/C=C(C(=C/C)\OCCN1CCC(C)(C)CC1)/C(F)(F)F
InChIInChI=1S/C17H26F3NO/c1-5-7-14(17(18,19)20)15(6-2)22-13-12-21-10-8-16(3,4)9-11-21/h5-7H,1,8-13H2,2-4H3/b14-7+,15-6+
InChIKeyGMZVDGPGQXKCGF-UWQNIFAVSA-N
MW317.40 g/mol
LogP4.70
Rot. Bonds6

About 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine

4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine (PubChem CID 145108003) has the molecular formula C17H26F3NO and a molecular weight of 317.40 g/mol. Its IUPAC name is 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine.

Molecular Properties

Compound Name4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine
PubChem CID145108003
Molecular FormulaC17H26F3NO
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine
SMILESC=C/C=C(C(=C/C)\OCCN1CCC(C)(C)CC1)/C(F)(F)F
InChIInChI=1S/C17H26F3NO/c1-5-7-14(17(18,19)20)15(6-2)22-13-12-21-10-8-16(3,4)9-11-21/h5-7H,1,8-13H2,2-4H3/b14-7+,15-6+
InChIKeyGMZVDGPGQXKCGF-UWQNIFAVSA-N
XLogP4.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine?
The IUPAC name of 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine (CID 145108003) is 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine.
What is the SMILES notation for 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine?
The canonical SMILES for 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine is C=C/C=C(C(=C/C)\OCCN1CCC(C)(C)CC1)/C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine?
The InChIKey is GMZVDGPGQXKCGF-UWQNIFAVSA-N. The full InChI is InChI=1S/C17H26F3NO/c1-5-7-14(17(18,19)20)15(6-2)22-13-12-21-10-8-16(3,4)9-11-21/h5-7H,1,8-13H2,2-4H3/b14-7+,15-6+.
What are the key properties of 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine?
4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine has a molecular weight of 317.40 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine is sourced from PubChem (CID 145108003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).