2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile

C15H21FN2 — CID 145394517

IUPAC2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C(F)/C=C\C(=C)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C15H21FN2/c1-13(4-5-14(2)16)12-18-10-7-15(3,6-9-17)8-11-18/h4-5H,1-2,6-8,10-12H2,3H3/b5-4-
InChIKeyYMMZMAONTRATLQ-PLNGDYQASA-N
MW248.34 g/mol
LogP3.60
Rot. Bonds5

About 2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile

2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394517) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394517
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C(F)/C=C\C(=C)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C15H21FN2/c1-13(4-5-14(2)16)12-18-10-7-15(3,6-9-17)8-11-18/h4-5H,1-2,6-8,10-12H2,3H3/b5-4-
InChIKeyYMMZMAONTRATLQ-PLNGDYQASA-N
XLogP3.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

1-[(2E,3Z)-2-(2-fluoroethylidene)hexa-3,5-dienyl]-4-methylpiperidine
CID 89297752
1-Ethyl-4-(4-fluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile
CID 123408904
1-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 124143144
4-(2-Fluorocyclohepta-1,4,6-trien-1-yl)-1,4-dimethylpiperidine
CID 130238797
1-[(4-Fluorocyclohexa-1,3-dien-1-yl)methyl]-4,4-dimethylpiperidine
CID 142044686
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
1-Ethyl-4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 144192208
1-ethyl-4-[(3Z)-4-(trifluoromethyl)hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile
CID 144192221
ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394495
acetonitrile;ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394701
ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
CID 145394873

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145394517) is 2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is C=C(F)/C=C\C(=C)CN1CCC(C)(CC#N)CC1.
What is the InChIKey of 2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is YMMZMAONTRATLQ-PLNGDYQASA-N. The full InChI is InChI=1S/C15H21FN2/c1-13(4-5-14(2)16)12-18-10-7-15(3,6-9-17)8-11-18/h4-5H,1-2,6-8,10-12H2,3H3/b5-4-.
What are the key properties of 2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 248.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).