[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone

C17H19FN3O+ — CID 4742783

IUPAC[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CC[NH+](Cc2ccccc2F)CC1
InChIInChI=1S/C17H18FN3O/c18-16-6-2-1-4-15(16)13-20-8-10-21(11-9-20)17(22)14-5-3-7-19-12-14/h1-7,12H,8-11,13H2/p+1
InChIKeyAAXADEVVQNILEC-UHFFFAOYSA-O
MW300.36 g/mol
LogP0.76
Rot. Bonds3

About [4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone

[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone (PubChem CID 4742783) has the molecular formula C17H19FN3O+ and a molecular weight of 300.36 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
PubChem CID4742783
Molecular FormulaC17H19FN3O+
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CC[NH+](Cc2ccccc2F)CC1
InChIInChI=1S/C17H18FN3O/c18-16-6-2-1-4-15(16)13-20-8-10-21(11-9-20)17(22)14-5-3-7-19-12-14/h1-7,12H,8-11,13H2/p+1
InChIKeyAAXADEVVQNILEC-UHFFFAOYSA-O
XLogP0.76
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3684711
[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
CID 9467028
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3318786
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 110756069
[4-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95809453
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
2-(2-bromophenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 108924441
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754589

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone (CID 4742783) is [4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CC[NH+](Cc2ccccc2F)CC1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone?
The InChIKey is AAXADEVVQNILEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18FN3O/c18-16-6-2-1-4-15(16)13-20-8-10-21(11-9-20)17(22)14-5-3-7-19-12-14/h1-7,12H,8-11,13H2/p+1.
What are the key properties of [4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone?
[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone has a molecular weight of 300.36 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 4742783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).