(1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate

C13H17FNO2+ — CID 7283235

IUPAC(1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate
SMILESC[NH+]1CCC(OC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO2/c1-15-8-6-12(7-9-15)17-13(16)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3/p+1
InChIKeyWVLAEJNDCHGGDI-UHFFFAOYSA-O
MW238.28 g/mol
LogP0.66
Rot. Bonds2

About (1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate

(1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate (PubChem CID 7283235) has the molecular formula C13H17FNO2+ and a molecular weight of 238.28 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate
PubChem CID7283235
Molecular FormulaC13H17FNO2+
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate
SMILESC[NH+]1CCC(OC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO2/c1-15-8-6-12(7-9-15)17-13(16)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3/p+1
InChIKeyWVLAEJNDCHGGDI-UHFFFAOYSA-O
XLogP0.66
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl 4-fluorobenzoate
CID 126986458
cyclopentyl 4-fluorobenzoate
CID 579482
piperidin-4-yl 4-fluorobenzoate
CID 22921983
(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride
CID 43834607
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770
oxolan-3-yl 4-fluorobenzoate
CID 63663417
(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride
CID 44662663
[(3R)-1-methylpiperidin-3-yl] 4-fluorobenzoate
CID 844358
[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
CID 7279508
cyclopropyl 4-hydroxybenzoate
CID 175929910
cyclohexyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 17128629
piperidin-4-yl 4-[(4-fluorobenzoyl)amino]benzoate;hydrochloride
CID 91645336

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate?
The IUPAC name of (1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate (CID 7283235) is (1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate.
What is the SMILES notation for (1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate?
The canonical SMILES for (1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate is C[NH+]1CCC(OC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate?
The InChIKey is WVLAEJNDCHGGDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16FNO2/c1-15-8-6-12(7-9-15)17-13(16)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3/p+1.
What are the key properties of (1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate?
(1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate has a molecular weight of 238.28 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate is sourced from PubChem (CID 7283235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).