4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine

C14H17ClFN — CID 174047165

IUPAC4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine
SMILESFC1=C/C(Cl)=C\C=C/C=C1CC1CCNCC1
InChIInChI=1S/C14H17ClFN/c15-13-4-2-1-3-12(14(16)10-13)9-11-5-7-17-8-6-11/h1-4,10-11,17H,5-9H2/b2-1-,3-1?,4-2-,12-3?,13-4+,13-10?,14-10?,14-12?
InChIKeyYKOLSFWCLYFVTJ-INYCBGTLSA-N
MW253.75 g/mol
LogP3.85
Rot. Bonds2

About 4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine

4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine (PubChem CID 174047165) has the molecular formula C14H17ClFN and a molecular weight of 253.75 g/mol. Its IUPAC name is 4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine
PubChem CID174047165
Molecular FormulaC14H17ClFN
Molecular Weight253.75 g/mol
Exact Mass253.10
IUPAC Name4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine
SMILESFC1=C/C(Cl)=C\C=C/C=C1CC1CCNCC1
InChIInChI=1S/C14H17ClFN/c15-13-4-2-1-3-12(14(16)10-13)9-11-5-7-17-8-6-11/h1-4,10-11,17H,5-9H2/b2-1-,3-1?,4-2-,12-3?,13-4+,13-10?,14-10?,14-12?
InChIKeyYKOLSFWCLYFVTJ-INYCBGTLSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine?
The IUPAC name of 4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine (CID 174047165) is 4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine.
What is the SMILES notation for 4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine?
The canonical SMILES for 4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine is FC1=C/C(Cl)=C\C=C/C=C1CC1CCNCC1.
What is the InChIKey of 4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine?
The InChIKey is YKOLSFWCLYFVTJ-INYCBGTLSA-N. The full InChI is InChI=1S/C14H17ClFN/c15-13-4-2-1-3-12(14(16)10-13)9-11-5-7-17-8-6-11/h1-4,10-11,17H,5-9H2/b2-1-,3-1?,4-2-,12-3?,13-4+,13-10?,14-10?,14-12?.
What are the key properties of 4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine?
4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine has a molecular weight of 253.75 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E,5E)-6-chloro-8-fluorocycloocta-1,3,5,7-tetraen-1-yl]methyl]piperidine is sourced from PubChem (CID 174047165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).