1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone

C25H26FN2O+ — CID 4754589

IUPAC1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccccc2F)CC1
InChIInChI=1S/C25H25FN2O/c26-23-14-8-7-13-22(23)19-27-15-17-28(18-16-27)25(29)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,24H,15-19H2/p+1
InChIKeyOFHJEBHZDOGHPZ-UHFFFAOYSA-O
MW389.49 g/mol
LogP2.88
Rot. Bonds5

About 1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone

1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone (PubChem CID 4754589) has the molecular formula C25H26FN2O+ and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
PubChem CID4754589
Molecular FormulaC25H26FN2O+
Molecular Weight389.49 g/mol
Exact Mass389.20
IUPAC Name1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccccc2F)CC1
InChIInChI=1S/C25H25FN2O/c26-23-14-8-7-13-22(23)19-27-15-17-28(18-16-27)25(29)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,24H,15-19H2/p+1
InChIKeyOFHJEBHZDOGHPZ-UHFFFAOYSA-O
XLogP2.88
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754551
[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
CID 9467028
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081241
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 78849819
[4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4748717
[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 4742783
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378
1-[(2-fluorophenyl)methyl]azepan-1-ium
CID 7439813
4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801028
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8598802

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone (CID 4754589) is 1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone is O=C(C(c1ccccc1)c1ccccc1)N1CC[NH+](Cc2ccccc2F)CC1.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone?
The InChIKey is OFHJEBHZDOGHPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25FN2O/c26-23-14-8-7-13-22(23)19-27-15-17-28(18-16-27)25(29)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,24H,15-19H2/p+1.
What are the key properties of 1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone?
1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone has a molecular weight of 389.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 4754589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).