1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride

C16H25ClFN — CID 172751368

IUPAC1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride
SMILESCC(C)(C)[NH+]1CCC(Cc2ccc(F)cc2)CC1.[Cl-]
InChIInChI=1S/C16H24FN.ClH/c1-16(2,3)18-10-8-14(9-11-18)12-13-4-6-15(17)7-5-13;/h4-7,14H,8-12H2,1-3H3;1H
InChIKeyKKNJPLOMSCANLX-UHFFFAOYSA-N
MW285.83 g/mol
LogP-0.53
Rot. Bonds2

About 1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride

1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride (PubChem CID 172751368) has the molecular formula C16H25ClFN and a molecular weight of 285.83 g/mol. Its IUPAC name is 1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride.

Molecular Properties

Compound Name1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride
PubChem CID172751368
Molecular FormulaC16H25ClFN
Molecular Weight285.83 g/mol
Exact Mass285.17
IUPAC Name1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride
SMILESCC(C)(C)[NH+]1CCC(Cc2ccc(F)cc2)CC1.[Cl-]
InChIInChI=1S/C16H24FN.ClH/c1-16(2,3)18-10-8-14(9-11-18)12-13-4-6-15(17)7-5-13;/h4-7,14H,8-12H2,1-3H3;1H
InChIKeyKKNJPLOMSCANLX-UHFFFAOYSA-N
XLogP-0.53
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.83
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

4-[(4-fluorophenyl)methyl]-1-methylcyclohexan-1-ol
CID 141062889
carbanide;bis(1-(cyclopentylmethyl)-4-fluorobenzene);dichlorozirconium(2+)
CID 162298590
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434
3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 22287007
4-tert-butyl-2-[(4-fluorophenyl)methyl]cyclohexan-1-ol
CID 63461998
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene
CID 63459697
1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]piperidine;ethane
CID 142001258
N,N-dimethyl-4-(piperidin-4-ylmethyl)aniline
CID 15296936
3-[(4-fluorophenyl)methyl]cyclohexan-1-amine
CID 64504117
1-(cyclopropylmethyl)-4-methylbenzene
CID 3282669
3-[(4-fluorophenyl)methyl]cycloheptan-1-ol
CID 64514392
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride?
The IUPAC name of 1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride (CID 172751368) is 1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride.
What is the SMILES notation for 1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride?
The canonical SMILES for 1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride is CC(C)(C)[NH+]1CCC(Cc2ccc(F)cc2)CC1.[Cl-].
What is the InChIKey of 1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride?
The InChIKey is KKNJPLOMSCANLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN.ClH/c1-16(2,3)18-10-8-14(9-11-18)12-13-4-6-15(17)7-5-13;/h4-7,14H,8-12H2,1-3H3;1H.
What are the key properties of 1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride?
1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride has a molecular weight of 285.83 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium chloride is sourced from PubChem (CID 172751368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).