4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile

C15H21FN2 — CID 143617052

IUPAC4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile
SMILESC/C=C\C=C(F)/C(=C\C)C1(C#N)CCN(C)CC1
InChIInChI=1S/C15H21FN2/c1-4-6-7-14(16)13(5-2)15(12-17)8-10-18(3)11-9-15/h4-7H,8-11H2,1-3H3/b6-4-,13-5+,14-7?
InChIKeyFIWCLBARQVMYAS-LSCYEMEMSA-N
MW248.34 g/mol
LogP3.60
Rot. Bonds3

About 4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile

4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile (PubChem CID 143617052) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile
PubChem CID143617052
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile
SMILESC/C=C\C=C(F)/C(=C\C)C1(C#N)CCN(C)CC1
InChIInChI=1S/C15H21FN2/c1-4-6-7-14(16)13(5-2)15(12-17)8-10-18(3)11-9-15/h4-7H,8-11H2,1-3H3/b6-4-,13-5+,14-7?
InChIKeyFIWCLBARQVMYAS-LSCYEMEMSA-N
XLogP3.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143443979
(2Z,4E)-2-bromohexa-2,4-dienenitrile
CID 24851488
7-methyl-1,7-diazaspiro[3.5]nonane-1-carbonitrile
CID 164922021
[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 138601250
1-cyano-N-(4-methylpiperazin-1-yl)cyclopropane-1-carboxamide
CID 83017101
N-(4-cyano-1-methylpiperidin-4-yl)-2,2,3,3-tetrafluoropropanamide
CID 113251046
1,4,4,5,5,6,6-heptamethylazocane
CID 154547970
(4E,6Z)-4-fluoro-2-methyl-3-methylideneocta-1,4,6-triene
CID 144513621
4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile
CID 63267149
4-ethenyl-4-fluoro-1-methylpiperidine
CID 154558777
1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile
CID 65072657
4-(cyclopropylamino)-1-methylpiperidine-4-carbonitrile
CID 28702853

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile?
The IUPAC name of 4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile (CID 143617052) is 4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile?
The canonical SMILES for 4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile is C/C=C\C=C(F)/C(=C\C)C1(C#N)CCN(C)CC1.
What is the InChIKey of 4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile?
The InChIKey is FIWCLBARQVMYAS-LSCYEMEMSA-N. The full InChI is InChI=1S/C15H21FN2/c1-4-6-7-14(16)13(5-2)15(12-17)8-10-18(3)11-9-15/h4-7H,8-11H2,1-3H3/b6-4-,13-5+,14-7?.
What are the key properties of 4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile?
4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile has a molecular weight of 248.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 143617052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).