1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium

C20H24F2N2+2 — CID 7047463

IUPAC1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
SMILESFc1ccc(C[NH+]2CC[NH+](CC=Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C20H22F2N2/c21-19-9-8-18(15-20(19)22)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/p+2
InChIKeyYMFUKNNKTMFBMH-UHFFFAOYSA-P
MW330.42 g/mol
LogP0.96
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium

1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium (PubChem CID 7047463) has the molecular formula C20H24F2N2+2 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
PubChem CID7047463
Molecular FormulaC20H24F2N2+2
Molecular Weight330.42 g/mol
Exact Mass330.19
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
SMILESFc1ccc(C[NH+]2CC[NH+](CC=Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C20H22F2N2/c21-19-9-8-18(15-20(19)22)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/p+2
InChIKeyYMFUKNNKTMFBMH-UHFFFAOYSA-P
XLogP0.96
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol
CID 7439541
1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
CID 7047108
N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 2608362
N-(2-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 6263004
bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate
CID 139086680
N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
CID 2211175
4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate
CID 7444276
2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135796998
1-(2,5-dichlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6200212
1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one
CID 7660391
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium (CID 7047463) is 1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium is Fc1ccc(C[NH+]2CC[NH+](CC=Cc3ccccc3)CC2)cc1F.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium?
The InChIKey is YMFUKNNKTMFBMH-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H22F2N2/c21-19-9-8-18(15-20(19)22)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/p+2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium?
1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium has a molecular weight of 330.42 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium is sourced from PubChem (CID 7047463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).