[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone

C18H24FN2O+ — CID 4741651

IUPAC[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CC[NH+](CC2CC=CCC2)CC1
InChIInChI=1S/C18H23FN2O/c19-17-9-5-4-8-16(17)18(22)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-2,4-5,8-9,15H,3,6-7,10-14H2/p+1
InChIKeyVRESTRQCPRLWKN-UHFFFAOYSA-O
MW303.40 g/mol
LogP1.52
Rot. Bonds3

About [4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone

[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone (PubChem CID 4741651) has the molecular formula C18H24FN2O+ and a molecular weight of 303.40 g/mol. Its IUPAC name is [4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
PubChem CID4741651
Molecular FormulaC18H24FN2O+
Molecular Weight303.40 g/mol
Exact Mass303.19
IUPAC Name[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CC[NH+](CC2CC=CCC2)CC1
InChIInChI=1S/C18H23FN2O/c19-17-9-5-4-8-16(17)18(22)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-2,4-5,8-9,15H,3,6-7,10-14H2/p+1
InChIKeyVRESTRQCPRLWKN-UHFFFAOYSA-O
XLogP1.52
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.52
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

[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 6945648
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 7344639
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 6939773
cyclohex-3-en-1-yl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850162
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
1-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-3-cyclopentylpropan-1-one
CID 6944878
[4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4748717
(2-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977657
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 873466
1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7320074
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 80667822
[4-(benzenesulfonylmethyl)piperidin-1-yl]-(2-fluorophenyl)methanone
CID 110661954

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone (CID 4741651) is [4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CC[NH+](CC2CC=CCC2)CC1.
What is the InChIKey of [4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is VRESTRQCPRLWKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23FN2O/c19-17-9-5-4-8-16(17)18(22)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-2,4-5,8-9,15H,3,6-7,10-14H2/p+1.
What are the key properties of [4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone?
[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 303.40 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 4741651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).