1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine

C20H26F4N2 — CID 176882078

IUPAC1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine
SMILESCC1(C)CCC(CN2CCNC(C(F)(F)F)C2)=C(c2ccc(F)cc2)C1
InChIInChI=1S/C20H26F4N2/c1-19(2)8-7-15(17(11-19)14-3-5-16(21)6-4-14)12-26-10-9-25-18(13-26)20(22,23)24/h3-6,18,25H,7-13H2,1-2H3
InChIKeyQFWJQQPCCXTGKL-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.63
Rot. Bonds3

About 1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine

1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine (PubChem CID 176882078) has the molecular formula C20H26F4N2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine
PubChem CID176882078
Molecular FormulaC20H26F4N2
Molecular Weight370.43 g/mol
Exact Mass370.20
IUPAC Name1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine
SMILESCC1(C)CCC(CN2CCNC(C(F)(F)F)C2)=C(c2ccc(F)cc2)C1
InChIInChI=1S/C20H26F4N2/c1-19(2)8-7-15(17(11-19)14-3-5-16(21)6-4-14)12-26-10-9-25-18(13-26)20(22,23)24/h3-6,18,25H,7-13H2,1-2H3
InChIKeyQFWJQQPCCXTGKL-UHFFFAOYSA-N
XLogP4.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine?
The IUPAC name of 1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine (CID 176882078) is 1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine?
The canonical SMILES for 1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine is CC1(C)CCC(CN2CCNC(C(F)(F)F)C2)=C(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine?
The InChIKey is QFWJQQPCCXTGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4N2/c1-19(2)8-7-15(17(11-19)14-3-5-16(21)6-4-14)12-26-10-9-25-18(13-26)20(22,23)24/h3-6,18,25H,7-13H2,1-2H3.
What are the key properties of 1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine?
1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine has a molecular weight of 370.43 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3-(trifluoromethyl)piperazine is sourced from PubChem (CID 176882078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).