4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine

C22H30FNO — CID 90018396

IUPAC4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine
SMILESCC(C)(F)CN1CCC(COc2ccc(C3=CCCC=C3)cc2)CC1
InChIInChI=1S/C22H30FNO/c1-22(2,23)17-24-14-12-18(13-15-24)16-25-21-10-8-20(9-11-21)19-6-4-3-5-7-19/h4,6-11,18H,3,5,12-17H2,1-2H3
InChIKeyYYWBIJDRTAURAR-UHFFFAOYSA-N
MW343.49 g/mol
LogP5.26
Rot. Bonds6

About 4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine

4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine (PubChem CID 90018396) has the molecular formula C22H30FNO and a molecular weight of 343.49 g/mol. Its IUPAC name is 4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine.

Molecular Properties

Compound Name4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine
PubChem CID90018396
Molecular FormulaC22H30FNO
Molecular Weight343.49 g/mol
Exact Mass343.23
IUPAC Name4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine
SMILESCC(C)(F)CN1CCC(COc2ccc(C3=CCCC=C3)cc2)CC1
InChIInChI=1S/C22H30FNO/c1-22(2,23)17-24-14-12-18(13-15-24)16-25-21-10-8-20(9-11-21)19-6-4-3-5-7-19/h4,6-11,18H,3,5,12-17H2,1-2H3
InChIKeyYYWBIJDRTAURAR-UHFFFAOYSA-N
XLogP5.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72700347
5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-methylsulfonylpyridine
CID 72699940
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanol
CID 146229131
2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylic acid
CID 141382276
N-benzyl-N-ethyl-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72699414
methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
CID 90017587
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carbonitrile
CID 118147891
4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide
CID 72700353
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol
CID 146228930
methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate
CID 118147856
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone
CID 123473822

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine?
The IUPAC name of 4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine (CID 90018396) is 4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine.
What is the SMILES notation for 4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine?
The canonical SMILES for 4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine is CC(C)(F)CN1CCC(COc2ccc(C3=CCCC=C3)cc2)CC1.
What is the InChIKey of 4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine?
The InChIKey is YYWBIJDRTAURAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO/c1-22(2,23)17-24-14-12-18(13-15-24)16-25-21-10-8-20(9-11-21)19-6-4-3-5-7-19/h4,6-11,18H,3,5,12-17H2,1-2H3.
What are the key properties of 4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine?
4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine has a molecular weight of 343.49 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexa-1,5-dien-1-ylphenoxy)methyl]-1-(2-fluoro-2-methylpropyl)piperidine is sourced from PubChem (CID 90018396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).