2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile

C19H20F2N3O+ — CID 9026799

IUPAC2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile
SMILESCOc1ccc(F)cc1C[NH+]1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C19H19F2N3O/c1-25-19-6-5-15(20)11-14(19)13-23-7-9-24(10-8-23)18-4-2-3-17(21)16(18)12-22/h2-6,11H,7-10,13H2,1H3/p+1
InChIKeyQJPSDECSKUKDTJ-UHFFFAOYSA-O
MW344.39 g/mol
LogP1.75
Rot. Bonds4

About 2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile

2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile (PubChem CID 9026799) has the molecular formula C19H20F2N3O+ and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile
PubChem CID9026799
Molecular FormulaC19H20F2N3O+
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile
SMILESCOc1ccc(F)cc1C[NH+]1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C19H19F2N3O/c1-25-19-6-5-15(20)11-14(19)13-23-7-9-24(10-8-23)18-4-2-3-17(21)16(18)12-22/h2-6,11H,7-10,13H2,1H3/p+1
InChIKeyQJPSDECSKUKDTJ-UHFFFAOYSA-O
XLogP1.75
TPSA40.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
2-fluoro-6-[4-[(2S)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile
CID 95339349
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 9024869
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7441236
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9340225
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 33277567

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile (CID 9026799) is 2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile is COc1ccc(F)cc1C[NH+]1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile?
The InChIKey is QJPSDECSKUKDTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19F2N3O/c1-25-19-6-5-15(20)11-14(19)13-23-7-9-24(10-8-23)18-4-2-3-17(21)16(18)12-22/h2-6,11H,7-10,13H2,1H3/p+1.
What are the key properties of 2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile?
2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile has a molecular weight of 344.39 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile is sourced from PubChem (CID 9026799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).