(3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

C14H23FN2+2 — CID 6940165

IUPAC(3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H21FN2/c1-16-8-6-14(7-9-16)17(2)11-12-4-3-5-13(15)10-12/h3-5,10,14H,6-9,11H2,1-2H3/p+2
InChIKeyQKVBVKDCYFUWPM-UHFFFAOYSA-P
MW238.35 g/mol
LogP-0.48
Rot. Bonds3

About (3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

(3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 6940165) has the molecular formula C14H23FN2+2 and a molecular weight of 238.35 g/mol. Its IUPAC name is (3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name(3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID6940165
Molecular FormulaC14H23FN2+2
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Name(3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESC[NH+]1CCC([NH+](C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H21FN2/c1-16-8-6-14(7-9-16)17(2)11-12-4-3-5-13(15)10-12/h3-5,10,14H,6-9,11H2,1-2H3/p+2
InChIKeyQKVBVKDCYFUWPM-UHFFFAOYSA-P
XLogP-0.48
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of (3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 6940165) is (3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for (3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for (3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is C[NH+]1CCC([NH+](C)Cc2cccc(F)c2)CC1.
What is the InChIKey of (3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is QKVBVKDCYFUWPM-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21FN2/c1-16-8-6-14(7-9-16)17(2)11-12-4-3-5-13(15)10-12/h3-5,10,14H,6-9,11H2,1-2H3/p+2.
What are the key properties of (3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
(3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 238.35 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 6940165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).