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

C15H21FN2 — CID 145394629

IUPAC2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C/C(F)=C\C(=C)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C15H21FN2/c1-4-14(16)11-13(2)12-18-9-6-15(3,5-8-17)7-10-18/h4,11H,1-2,5-7,9-10,12H2,3H3/b14-11+
InChIKeyBSSMEEBNGYHNQH-SDNWHVSQSA-N
MW248.34 g/mol
LogP3.60
Rot. Bonds5

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

2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394629) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394629
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C/C(F)=C\C(=C)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C15H21FN2/c1-4-14(16)11-13(2)12-18-9-6-15(3,5-8-17)7-10-18/h4,11H,1-2,5-7,9-10,12H2,3H3/b14-11+
InChIKeyBSSMEEBNGYHNQH-SDNWHVSQSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145394629) is 2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is C=C/C(F)=C\C(=C)CN1CCC(C)(CC#N)CC1.
What is the InChIKey of 2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is BSSMEEBNGYHNQH-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H21FN2/c1-4-14(16)11-13(2)12-18-9-6-15(3,5-8-17)7-10-18/h4,11H,1-2,5-7,9-10,12H2,3H3/b14-11+.
What are the key properties of 2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
2-[1-[(3E)-4-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-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).