(2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone

C13H17F2N2O+ — CID 7285657

IUPAC(2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C13H16F2N2O/c1-2-16-6-8-17(9-7-16)13(18)12-10(14)4-3-5-11(12)15/h3-5H,2,6-9H2,1H3/p+1
InChIKeyONVYGJQFWSUQBW-UHFFFAOYSA-O
MW255.29 g/mol
LogP0.33
Rot. Bonds2

About (2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone

(2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone (PubChem CID 7285657) has the molecular formula C13H17F2N2O+ and a molecular weight of 255.29 g/mol. Its IUPAC name is (2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone
PubChem CID7285657
Molecular FormulaC13H17F2N2O+
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name(2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C13H16F2N2O/c1-2-16-6-8-17(9-7-16)13(18)12-10(14)4-3-5-11(12)15/h3-5H,2,6-9H2,1H3/p+1
InChIKeyONVYGJQFWSUQBW-UHFFFAOYSA-O
XLogP0.33
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(2,6-difluorobenzoyl)piperazin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 5072019
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119756685
(2,6-difluorophenyl)-[4-(ethylamino)piperidin-1-yl]methanone
CID 54923672
(2,6-difluorophenyl)-morpholin-4-ylmethanone
CID 532216
(2,6-difluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707647
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
(2-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113250757
(2,6-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 898638
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36510130
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 33014024
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 63337395
(2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone
CID 126794248

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of (2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone (CID 7285657) is (2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for (2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for (2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone is CC[NH+]1CCN(C(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of (2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone?
The InChIKey is ONVYGJQFWSUQBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16F2N2O/c1-2-16-6-8-17(9-7-16)13(18)12-10(14)4-3-5-11(12)15/h3-5H,2,6-9H2,1H3/p+1.
What are the key properties of (2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone?
(2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone has a molecular weight of 255.29 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7285657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).