2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

C17H18ClFN3O+ — CID 8004062

IUPAC2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H17ClFN3O/c18-14-4-3-5-15(19)13(14)12-17(23)22-10-8-21(9-11-22)16-6-1-2-7-20-16/h1-7H,8-12H2/p+1
InChIKeyTZVVWQJWTWCMJY-UHFFFAOYSA-O
MW334.80 g/mol
LogP2.18
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone (PubChem CID 8004062) has the molecular formula C17H18ClFN3O+ and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
PubChem CID8004062
Molecular FormulaC17H18ClFN3O+
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H17ClFN3O/c18-14-4-3-5-15(19)13(14)12-17(23)22-10-8-21(9-11-22)16-6-1-2-7-20-16/h1-7H,8-12H2/p+1
InChIKeyTZVVWQJWTWCMJY-UHFFFAOYSA-O
XLogP2.18
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 112766383
2-(2-chloro-6-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8779418
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone
CID 37416921
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 18120082
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537530
2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122336789
2-(2-chloro-6-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 3595637
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 9202770
2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91631571

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone (CID 8004062) is 2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone is O=C(Cc1c(F)cccc1Cl)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The InChIKey is TZVVWQJWTWCMJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClFN3O/c18-14-4-3-5-15(19)13(14)12-17(23)22-10-8-21(9-11-22)16-6-1-2-7-20-16/h1-7H,8-12H2/p+1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone has a molecular weight of 334.80 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8004062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).