1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one

C16H22FNO — CID 142161962

IUPAC1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one
SMILESC=C(F)/C=C\C(=C)C1=CCN(C(=O)C(C)CC)CC1
InChIInChI=1S/C16H22FNO/c1-5-12(2)16(19)18-10-8-15(9-11-18)13(3)6-7-14(4)17/h6-8,12H,3-5,9-11H2,1-2H3/b7-6-
InChIKeyVRHNEWXFFXQAJL-SREVYHEPSA-N
MW263.36 g/mol
LogP3.79
Rot. Bonds5

About 1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one

1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one (PubChem CID 142161962) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one
PubChem CID142161962
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one
SMILESC=C(F)/C=C\C(=C)C1=CCN(C(=O)C(C)CC)CC1
InChIInChI=1S/C16H22FNO/c1-5-12(2)16(19)18-10-8-15(9-11-18)13(3)6-7-14(4)17/h6-8,12H,3-5,9-11H2,1-2H3/b7-6-
InChIKeyVRHNEWXFFXQAJL-SREVYHEPSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one (CID 142161962) is 1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one is C=C(F)/C=C\C(=C)C1=CCN(C(=O)C(C)CC)CC1.
What is the InChIKey of 1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one?
The InChIKey is VRHNEWXFFXQAJL-SREVYHEPSA-N. The full InChI is InChI=1S/C16H22FNO/c1-5-12(2)16(19)18-10-8-15(9-11-18)13(3)6-7-14(4)17/h6-8,12H,3-5,9-11H2,1-2H3/b7-6-.
What are the key properties of 1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one?
1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one has a molecular weight of 263.36 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 142161962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).