1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium

C18H27FN2+2 — CID 4156055

IUPAC1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
SMILESFc1ccccc1C[NH+]1CC[NH+](CC2CC=CCC2)CC1
InChIInChI=1S/C18H25FN2/c19-18-9-5-4-8-17(18)15-21-12-10-20(11-13-21)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,16H,3,6-7,10-15H2/p+2
InChIKeyASHSTEJRNUUTIG-UHFFFAOYSA-P
MW290.43 g/mol
LogP0.47
Rot. Bonds4

About 1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium

1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium (PubChem CID 4156055) has the molecular formula C18H27FN2+2 and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
PubChem CID4156055
Molecular FormulaC18H27FN2+2
Molecular Weight290.43 g/mol
Exact Mass290.21
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
SMILESFc1ccccc1C[NH+]1CC[NH+](CC2CC=CCC2)CC1
InChIInChI=1S/C18H25FN2/c19-18-9-5-4-8-17(18)15-21-12-10-20(11-13-21)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,16H,3,6-7,10-15H2/p+2
InChIKeyASHSTEJRNUUTIG-UHFFFAOYSA-P
XLogP0.47
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7108965
1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7320074
1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7108996
[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4741651
1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378
1-[(2-fluorophenyl)methyl]azepan-1-ium
CID 7439813
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6945654
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 764541
N-(cyclohex-3-en-1-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 113226908
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6982174
3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 5053632
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 6945648

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium (CID 4156055) is 1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium is Fc1ccccc1C[NH+]1CC[NH+](CC2CC=CCC2)CC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium?
The InChIKey is ASHSTEJRNUUTIG-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H25FN2/c19-18-9-5-4-8-17(18)15-21-12-10-20(11-13-21)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,16H,3,6-7,10-15H2/p+2.
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium?
1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium has a molecular weight of 290.43 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4156055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).