(1-methylpiperidin-4-yl) 3-fluorobenzoate

C13H16FNO2 — CID 714836

IUPAC(1-methylpiperidin-4-yl) 3-fluorobenzoate
SMILESCN1CCC(OC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C13H16FNO2/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10/h2-4,9,12H,5-8H2,1H3
InChIKeyZFURYJWOGQNUPY-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.08
Rot. Bonds2

About (1-methylpiperidin-4-yl) 3-fluorobenzoate

(1-methylpiperidin-4-yl) 3-fluorobenzoate (PubChem CID 714836) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 3-fluorobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 3-fluorobenzoate
PubChem CID714836
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(1-methylpiperidin-4-yl) 3-fluorobenzoate
SMILESCN1CCC(OC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C13H16FNO2/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10/h2-4,9,12H,5-8H2,1H3
InChIKeyZFURYJWOGQNUPY-UHFFFAOYSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tropanserin
CID 68600
Amylocaine
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8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
Benzoclidine
CID 65630
Amyleine hydrochloride
CID 10766
Piperocaine
CID 10782
Piperocaine Hydrochloride
CID 10781
Benzoylcholine chloride
CID 76298
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate
CID 2837530
4-[4-(Benzyloxy)piperidino]butyl-4-fluorobenzoate
CID 10221700
[(1r,5s)-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate
CID 11458897
Benzoic acid 1-isopropyl-2,5-dimethyl-piperidin-4-yl ester
CID 586831

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 3-fluorobenzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 3-fluorobenzoate (CID 714836) is (1-methylpiperidin-4-yl) 3-fluorobenzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 3-fluorobenzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 3-fluorobenzoate is CN1CCC(OC(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 3-fluorobenzoate?
The InChIKey is ZFURYJWOGQNUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10/h2-4,9,12H,5-8H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) 3-fluorobenzoate?
(1-methylpiperidin-4-yl) 3-fluorobenzoate has a molecular weight of 237.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 3-fluorobenzoate is sourced from PubChem (CID 714836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).