1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine

C21H31FN2 — CID 23855023

IUPAC1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
SMILESCC1=C(CCN2CCN(c3ccccc3F)CC2)C(C)(C)CCC1
InChIInChI=1S/C21H31FN2/c1-17-7-6-11-21(2,3)18(17)10-12-23-13-15-24(16-14-23)20-9-5-4-8-19(20)22/h4-5,8-9H,6-7,10-16H2,1-3H3
InChIKeyOTPUVJHZBSCSAV-UHFFFAOYSA-N
MW330.49 g/mol
LogP4.86
Rot. Bonds4

About 1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine

1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine (PubChem CID 23855023) has the molecular formula C21H31FN2 and a molecular weight of 330.49 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
PubChem CID23855023
Molecular FormulaC21H31FN2
Molecular Weight330.49 g/mol
Exact Mass330.25
IUPAC Name1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
SMILESCC1=C(CCN2CCN(c3ccccc3F)CC2)C(C)(C)CCC1
InChIInChI=1S/C21H31FN2/c1-17-7-6-11-21(2,3)18(17)10-12-23-13-15-24(16-14-23)20-9-5-4-8-19(20)22/h4-5,8-9H,6-7,10-16H2,1-3H3
InChIKeyOTPUVJHZBSCSAV-UHFFFAOYSA-N
XLogP4.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine
CID 1375631
1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]cyclobutan-1-amine
CID 81168654
6-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-amine
CID 60918157
(3R,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7069398
4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one
CID 118757422
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520387
N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-methyloxamide
CID 42269225
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-(2-fluorophenyl)piperazine
CID 65013429
1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine
CID 97185936
6-[4-(2-fluorophenyl)piperazin-1-yl]hexan-2-amine
CID 82852919
(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 93355134
4-[4-(2-fluorophenyl)piperazin-1-yl]butanoic acid
CID 20994315

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine?
The IUPAC name of 1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine (CID 23855023) is 1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine?
The canonical SMILES for 1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine is CC1=C(CCN2CCN(c3ccccc3F)CC2)C(C)(C)CCC1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine?
The InChIKey is OTPUVJHZBSCSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2/c1-17-7-6-11-21(2,3)18(17)10-12-23-13-15-24(16-14-23)20-9-5-4-8-19(20)22/h4-5,8-9H,6-7,10-16H2,1-3H3.
What are the key properties of 1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine?
1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine has a molecular weight of 330.49 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine is sourced from PubChem (CID 23855023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).