4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one

C22H34FNO — CID 152779418

IUPAC4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
SMILESCCCCCCC1(C)CCN(C(F)CCC(=O)c2ccccc2)CC1
InChIInChI=1S/C22H34FNO/c1-3-4-5-9-14-22(2)15-17-24(18-16-22)21(23)13-12-20(25)19-10-7-6-8-11-19/h6-8,10-11,21H,3-5,9,12-18H2,1-2H3
InChIKeyWBGVNKTWPBXICV-UHFFFAOYSA-N
MW347.52 g/mol
LogP6.02
Rot. Bonds10

About 4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one

4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one (PubChem CID 152779418) has the molecular formula C22H34FNO and a molecular weight of 347.52 g/mol. Its IUPAC name is 4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
PubChem CID152779418
Molecular FormulaC22H34FNO
Molecular Weight347.52 g/mol
Exact Mass347.26
IUPAC Name4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
SMILESCCCCCCC1(C)CCN(C(F)CCC(=O)c2ccccc2)CC1
InChIInChI=1S/C22H34FNO/c1-3-4-5-9-14-22(2)15-17-24(18-16-22)21(23)13-12-20(25)19-10-7-6-8-11-19/h6-8,10-11,21H,3-5,9,12-18H2,1-2H3
InChIKeyWBGVNKTWPBXICV-UHFFFAOYSA-N
XLogP6.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylheptadecan-1-one
CID 577626
4-bromo-1-phenyldecan-1-one
CID 69172735
3-(1-methylcyclohexyl)-1-phenylpropan-1-one
CID 164668624
1-phenyl-3-(3-piperidin-1-yloctoxy)propan-1-one
CID 54538092
4-ethyl-1-phenyloctan-1-one
CID 63399594
ethane;1-phenylpentan-1-one
CID 143728184
3-amino-1-phenyloctadecan-1-one
CID 54040118
4-[4-[(4-chlorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]-4-fluoro-1-phenylbutan-1-one
CID 71366999
4-butyl-4-methylpiperidine;1-phenylethanone
CID 144801922
1-phenylnonane-1,4-dione
CID 570990
1-phenylbutan-1-one
CID 10315
3-heptoxy-1-phenylpropan-1-one
CID 116692052

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one?
The IUPAC name of 4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one (CID 152779418) is 4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one?
The canonical SMILES for 4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one is CCCCCCC1(C)CCN(C(F)CCC(=O)c2ccccc2)CC1.
What is the InChIKey of 4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one?
The InChIKey is WBGVNKTWPBXICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO/c1-3-4-5-9-14-22(2)15-17-24(18-16-22)21(23)13-12-20(25)19-10-7-6-8-11-19/h6-8,10-11,21H,3-5,9,12-18H2,1-2H3.
What are the key properties of 4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one?
4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one has a molecular weight of 347.52 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(4-hexyl-4-methylpiperidin-1-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 152779418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).