[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone

C18H20FN2O+ — CID 5070114

IUPAC[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone
SMILESC[NH+]1CCN(c2ccc(C(=O)c3ccccc3)cc2F)CC1
InChIInChI=1S/C18H19FN2O/c1-20-9-11-21(12-10-20)17-8-7-15(13-16(17)19)18(22)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/p+1
InChIKeyHOUZEUUEZTUMNJ-UHFFFAOYSA-O
MW299.37 g/mol
LogP1.39
Rot. Bonds3

About [3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone

[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone (PubChem CID 5070114) has the molecular formula C18H20FN2O+ and a molecular weight of 299.37 g/mol. Its IUPAC name is [3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone
PubChem CID5070114
Molecular FormulaC18H20FN2O+
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone
SMILESC[NH+]1CCN(c2ccc(C(=O)c3ccccc3)cc2F)CC1
InChIInChI=1S/C18H19FN2O/c1-20-9-11-21(12-10-20)17-8-7-15(13-16(17)19)18(22)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/p+1
InChIKeyHOUZEUUEZTUMNJ-UHFFFAOYSA-O
XLogP1.39
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
[3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-phenylmethanone
CID 1152760
(3-fluorophenyl)-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methanone
CID 6948315
(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-phenylmethanone
CID 822330
3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
[3-fluoro-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-phenylmethanone
CID 702752
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate
CID 28604475
N-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 6987327
3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline
CID 39871074
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
CID 7067203

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone?
The IUPAC name of [3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone (CID 5070114) is [3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone?
The canonical SMILES for [3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone is C[NH+]1CCN(c2ccc(C(=O)c3ccccc3)cc2F)CC1.
What is the InChIKey of [3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone?
The InChIKey is HOUZEUUEZTUMNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19FN2O/c1-20-9-11-21(12-10-20)17-8-7-15(13-16(17)19)18(22)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/p+1.
What are the key properties of [3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone?
[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone has a molecular weight of 299.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 5070114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).