1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one

C15H22FNO — CID 70567034

IUPAC1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one
SMILESCCCC(=O)C1C=CC(F)(N2CCCCC2)C=C1
InChIInChI=1S/C15H22FNO/c1-2-6-14(18)13-7-9-15(16,10-8-13)17-11-4-3-5-12-17/h7-10,13H,2-6,11-12H2,1H3
InChIKeyCKOMNZGGUVAZLP-UHFFFAOYSA-N
MW251.34 g/mol
LogP3.25
Rot. Bonds4

About 1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one

1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one (PubChem CID 70567034) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is 1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one
PubChem CID70567034
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one
SMILESCCCC(=O)C1C=CC(F)(N2CCCCC2)C=C1
InChIInChI=1S/C15H22FNO/c1-2-6-14(18)13-7-9-15(16,10-8-13)17-11-4-3-5-12-17/h7-10,13H,2-6,11-12H2,1H3
InChIKeyCKOMNZGGUVAZLP-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one?
The IUPAC name of 1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one (CID 70567034) is 1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one?
The canonical SMILES for 1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one is CCCC(=O)C1C=CC(F)(N2CCCCC2)C=C1.
What is the InChIKey of 1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one?
The InChIKey is CKOMNZGGUVAZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO/c1-2-6-14(18)13-7-9-15(16,10-8-13)17-11-4-3-5-12-17/h7-10,13H,2-6,11-12H2,1H3.
What are the key properties of 1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one?
1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one has a molecular weight of 251.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-4-piperidin-1-ylcyclohexa-2,5-dien-1-yl)butan-1-one is sourced from PubChem (CID 70567034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).