4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile

C13H15FN2 — CID 143792408

IUPAC4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile
SMILESN#CC1(C2=CCC=C(F)C=C2)CCNCC1
InChIInChI=1S/C13H15FN2/c14-12-3-1-2-11(4-5-12)13(10-15)6-8-16-9-7-13/h2-5,16H,1,6-9H2
InChIKeyUFQYWXBGAIIZQN-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.62
Rot. Bonds1

About 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile

4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile (PubChem CID 143792408) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile
PubChem CID143792408
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile
SMILESN#CC1(C2=CCC=C(F)C=C2)CCNCC1
InChIInChI=1S/C13H15FN2/c14-12-3-1-2-11(4-5-12)13(10-15)6-8-16-9-7-13/h2-5,16H,1,6-9H2
InChIKeyUFQYWXBGAIIZQN-UHFFFAOYSA-N
XLogP2.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-Fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 70881230
4-[(4-Fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 70881303
4-[(2E,4E)-5-fluoro-2-propylhexa-2,4-dienyl]piperidine-4-carbonitrile
CID 89060584
4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile
CID 89060679
4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile
CID 89060682
4-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]piperidine-4-carbonitrile
CID 89060688
1-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 124143144
4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143617052
4-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)piperidine-4-carbonitrile
CID 143792320
4-[(3Z)-5-fluorohexa-3,5-dienyl]piperidine-4-carbonitrile
CID 144013157
4-[(4-Fluorocyclohexa-2,4-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 144013220
4-Ethenyl-2-ethyl-7-fluoro-2-[2-(methylamino)ethyl]octa-4,6-dienenitrile
CID 173097035

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile?
The IUPAC name of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile (CID 143792408) is 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile?
The canonical SMILES for 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile is N#CC1(C2=CCC=C(F)C=C2)CCNCC1.
What is the InChIKey of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile?
The InChIKey is UFQYWXBGAIIZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c14-12-3-1-2-11(4-5-12)13(10-15)6-8-16-9-7-13/h2-5,16H,1,6-9H2.
What are the key properties of 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile?
4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile has a molecular weight of 218.28 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluorocyclohepta-1,4,6-trien-1-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 143792408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).