2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile

C16H21FN2 — CID 143465420

IUPAC2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile
SMILESC=C/C(=C\C=C(\F)CC)C1CCN(C)C=C1CC#N
InChIInChI=1S/C16H21FN2/c1-4-13(6-7-15(17)5-2)16-9-11-19(3)12-14(16)8-10-18/h4,6-7,12,16H,1,5,8-9,11H2,2-3H3/b13-6+,15-7+
InChIKeyWKMXVVUTLWULKQ-MYWVIAIHSA-N
MW260.36 g/mol
LogP4.11
Rot. Bonds5

About 2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile

2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile (PubChem CID 143465420) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile
PubChem CID143465420
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile
SMILESC=C/C(=C\C=C(\F)CC)C1CCN(C)C=C1CC#N
InChIInChI=1S/C16H21FN2/c1-4-13(6-7-15(17)5-2)16-9-11-19(3)12-14(16)8-10-18/h4,6-7,12,16H,1,5,8-9,11H2,2-3H3/b13-6+,15-7+
InChIKeyWKMXVVUTLWULKQ-MYWVIAIHSA-N
XLogP4.11
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.11
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

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(3E,5Z)-2-[2-(dimethylamino)ethyl]-3-ethenylhepta-3,5-dienenitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile?
The IUPAC name of 2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile (CID 143465420) is 2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile?
The canonical SMILES for 2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile is C=C/C(=C\C=C(\F)CC)C1CCN(C)C=C1CC#N.
What is the InChIKey of 2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile?
The InChIKey is WKMXVVUTLWULKQ-MYWVIAIHSA-N. The full InChI is InChI=1S/C16H21FN2/c1-4-13(6-7-15(17)5-2)16-9-11-19(3)12-14(16)8-10-18/h4,6-7,12,16H,1,5,8-9,11H2,2-3H3/b13-6+,15-7+.
What are the key properties of 2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile?
2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile has a molecular weight of 260.36 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile is sourced from PubChem (CID 143465420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).