(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone

C22H21F2N2O+ — CID 9397338

IUPAC(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H20F2N2O/c23-20-9-8-17(14-21(20)24)22(27)26-12-10-25(11-13-26)15-18-6-3-5-16-4-1-2-7-19(16)18/h1-9,14H,10-13,15H2/p+1
InChIKeyLJVKOQRVLPUPIJ-UHFFFAOYSA-O
MW367.42 g/mol
LogP2.66
Rot. Bonds3

About (3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone

(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9397338) has the molecular formula C22H21F2N2O+ and a molecular weight of 367.42 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9397338
Molecular FormulaC22H21F2N2O+
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H20F2N2O/c23-20-9-8-17(14-21(20)24)22(27)26-12-10-25(11-13-26)15-18-6-3-5-16-4-1-2-7-19(16)18/h1-9,14H,10-13,15H2/p+1
InChIKeyLJVKOQRVLPUPIJ-UHFFFAOYSA-O
XLogP2.66
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9398000
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397346
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437
(4-fluorophenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4753830
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9397485
(3,4-difluorophenyl)-[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methanone
CID 113086552

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9397338) is (3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1ccc(F)c(F)c1)N1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is LJVKOQRVLPUPIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20F2N2O/c23-20-9-8-17(14-21(20)24)22(27)26-12-10-25(11-13-26)15-18-6-3-5-16-4-1-2-7-19(16)18/h1-9,14H,10-13,15H2/p+1.
What are the key properties of (3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 367.42 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9397338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).