[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone

C18H20FN2O+ — CID 4224391

IUPAC[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CC[NH+](c3ccccc3F)CC2)c1
InChIInChI=1S/C18H19FN2O/c1-14-5-4-6-15(13-14)18(22)21-11-9-20(10-12-21)17-8-3-2-7-16(17)19/h2-8,13H,9-12H2,1H3/p+1
InChIKeyQRGIMLMNGFNXCM-UHFFFAOYSA-O
MW299.37 g/mol
LogP1.81
Rot. Bonds2

About [4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone

[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone (PubChem CID 4224391) has the molecular formula C18H20FN2O+ and a molecular weight of 299.37 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone
PubChem CID4224391
Molecular FormulaC18H20FN2O+
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CC[NH+](c3ccccc3F)CC2)c1
InChIInChI=1S/C18H19FN2O/c1-14-5-4-6-15(13-14)18(22)21-11-9-20(10-12-21)17-8-3-2-7-16(17)19/h2-8,13H,9-12H2,1H3/p+1
InChIKeyQRGIMLMNGFNXCM-UHFFFAOYSA-O
XLogP1.81
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(2-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride
CID 18530108
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride
CID 18531540
2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349514
1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione
CID 110632664
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
[4-(3-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079249
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 33014024
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone (CID 4224391) is [4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CC[NH+](c3ccccc3F)CC2)c1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone?
The InChIKey is QRGIMLMNGFNXCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19FN2O/c1-14-5-4-6-15(13-14)18(22)21-11-9-20(10-12-21)17-8-3-2-7-16(17)19/h2-8,13H,9-12H2,1H3/p+1.
What are the key properties of [4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone?
[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone has a molecular weight of 299.37 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 4224391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).