1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine

C21H29F2N — CID 166860012

IUPAC1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine
SMILESC=C/C(F)=C\C=C\C(CCCN1CCCCC1)C1=CC=C(F)CC1
InChIInChI=1S/C21H29F2N/c1-2-20(22)10-6-8-18(19-11-13-21(23)14-12-19)9-7-17-24-15-4-3-5-16-24/h2,6,8,10-11,13,18H,1,3-5,7,9,12,14-17H2/b8-6+,20-10+
InChIKeyOHHUCTJSJFMCOZ-UWWCCNHXSA-N
MW333.47 g/mol
LogP6.04
Rot. Bonds8

About 1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine

1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine (PubChem CID 166860012) has the molecular formula C21H29F2N and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine.

Molecular Properties

Compound Name1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine
PubChem CID166860012
Molecular FormulaC21H29F2N
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine
SMILESC=C/C(F)=C\C=C\C(CCCN1CCCCC1)C1=CC=C(F)CC1
InChIInChI=1S/C21H29F2N/c1-2-20(22)10-6-8-18(19-11-13-21(23)14-12-19)9-7-17-24-15-4-3-5-16-24/h2,6,8,10-11,13,18H,1,3-5,7,9,12,14-17H2/b8-6+,20-10+
InChIKeyOHHUCTJSJFMCOZ-UWWCCNHXSA-N
XLogP6.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]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 1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine?
The IUPAC name of 1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine (CID 166860012) is 1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine.
What is the SMILES notation for 1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine?
The canonical SMILES for 1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine is C=C/C(F)=C\C=C\C(CCCN1CCCCC1)C1=CC=C(F)CC1.
What is the InChIKey of 1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine?
The InChIKey is OHHUCTJSJFMCOZ-UWWCCNHXSA-N. The full InChI is InChI=1S/C21H29F2N/c1-2-20(22)10-6-8-18(19-11-13-21(23)14-12-19)9-7-17-24-15-4-3-5-16-24/h2,6,8,10-11,13,18H,1,3-5,7,9,12,14-17H2/b8-6+,20-10+.
What are the key properties of 1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine?
1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine has a molecular weight of 333.47 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E,7E)-8-fluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)deca-5,7,9-trienyl]piperidine is sourced from PubChem (CID 166860012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).