1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium

C20H28FN2+ — CID 6942985

IUPAC1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium
SMILESC=C(C)[C@@H]1CC=C(C[NH+]2CCN(c3ccccc3F)CC2)CC1
InChIInChI=1S/C20H27FN2/c1-16(2)18-9-7-17(8-10-18)15-22-11-13-23(14-12-22)20-6-4-3-5-19(20)21/h3-7,18H,1,8-15H2,2H3/p+1/t18-/m1/s1
InChIKeyGZPDUQPUQOPPBP-GOSISDBHSA-O
MW315.46 g/mol
LogP2.83
Rot. Bonds4

About 1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium

1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium (PubChem CID 6942985) has the molecular formula C20H28FN2+ and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium
PubChem CID6942985
Molecular FormulaC20H28FN2+
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium
SMILESC=C(C)[C@@H]1CC=C(C[NH+]2CCN(c3ccccc3F)CC2)CC1
InChIInChI=1S/C20H27FN2/c1-16(2)18-9-7-17(8-10-18)15-22-11-13-23(14-12-22)20-6-4-3-5-19(20)21/h3-7,18H,1,8-15H2,2H3/p+1/t18-/m1/s1
InChIKeyGZPDUQPUQOPPBP-GOSISDBHSA-O
XLogP2.83
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine
CID 2845730
1-[4-[4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 7440853
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]naphthalen-1-ol
CID 2475720
2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7047458
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 7013726
2-chloro-5-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 6986607
1-(methylsulfanylmethyl)-4-prop-1-en-2-ylcyclohexene
CID 71343459
1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42229870

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium?
The IUPAC name of 1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium (CID 6942985) is 1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium is C=C(C)[C@@H]1CC=C(C[NH+]2CCN(c3ccccc3F)CC2)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium?
The InChIKey is GZPDUQPUQOPPBP-GOSISDBHSA-O. The full InChI is InChI=1S/C20H27FN2/c1-16(2)18-9-7-17(8-10-18)15-22-11-13-23(14-12-22)20-6-4-3-5-19(20)21/h3-7,18H,1,8-15H2,2H3/p+1/t18-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium?
1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium has a molecular weight of 315.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazin-4-ium is sourced from PubChem (CID 6942985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).