1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate

C25H31F6NO3 — CID 170151291

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate
SMILESC=C/C=C\C(=C/C)C(OC)(C(/C=C\C=C)=C/C)C1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C25H31F6NO3/c1-6-10-12-18(8-3)23(34-5,19(9-4)13-11-7-2)20-14-16-32(17-15-20)22(33)35-21(24(26,27)28)25(29,30)31/h6-13,20-21H,1-2,14-17H2,3-5H3/b12-10-,13-11-,18-8+,19-9+
InChIKeyLVUFFOCADOMFRF-YVKAORIXSA-N
MW507.52 g/mol
LogP7.09
Rot. Bonds9

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate (PubChem CID 170151291) has the molecular formula C25H31F6NO3 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate
PubChem CID170151291
Molecular FormulaC25H31F6NO3
Molecular Weight507.52 g/mol
Exact Mass507.22
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate
SMILESC=C/C=C\C(=C/C)C(OC)(C(/C=C\C=C)=C/C)C1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C25H31F6NO3/c1-6-10-12-18(8-3)23(34-5,19(9-4)13-11-7-2)20-14-16-32(17-15-20)22(33)35-21(24(26,27)28)25(29,30)31/h6-13,20-21H,1-2,14-17H2,3-5H3/b12-10-,13-11-,18-8+,19-9+
InChIKeyLVUFFOCADOMFRF-YVKAORIXSA-N
XLogP7.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate 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 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate (CID 170151291) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate is C=C/C=C\C(=C/C)C(OC)(C(/C=C\C=C)=C/C)C1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate?
The InChIKey is LVUFFOCADOMFRF-YVKAORIXSA-N. The full InChI is InChI=1S/C25H31F6NO3/c1-6-10-12-18(8-3)23(34-5,19(9-4)13-11-7-2)20-14-16-32(17-15-20)22(33)35-21(24(26,27)28)25(29,30)31/h6-13,20-21H,1-2,14-17H2,3-5H3/b12-10-,13-11-,18-8+,19-9+.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate has a molecular weight of 507.52 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170151291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).