1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine

C16H23F5N2 — CID 142853165

IUPAC1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine
SMILESCC1=CC=C(C(F)(F)C(F)(F)F)C(C)(CN2CCN(C)CC2)C1
InChIInChI=1S/C16H23F5N2/c1-12-4-5-13(15(17,18)16(19,20)21)14(2,10-12)11-23-8-6-22(3)7-9-23/h4-5H,6-11H2,1-3H3
InChIKeyUUAKBWLZFMQZAS-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.71
Rot. Bonds3

About 1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine

1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine (PubChem CID 142853165) has the molecular formula C16H23F5N2 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine
PubChem CID142853165
Molecular FormulaC16H23F5N2
Molecular Weight338.36 g/mol
Exact Mass338.18
IUPAC Name1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine
SMILESCC1=CC=C(C(F)(F)C(F)(F)F)C(C)(CN2CCN(C)CC2)C1
InChIInChI=1S/C16H23F5N2/c1-12-4-5-13(15(17,18)16(19,20)21)14(2,10-12)11-23-8-6-22(3)7-9-23/h4-5H,6-11H2,1-3H3
InChIKeyUUAKBWLZFMQZAS-UHFFFAOYSA-N
XLogP3.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-4-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidine
CID 70954594
1-Methyl-4-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine
CID 123679716
1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine
CID 126748900
4-[1-(4-Fluoro-1-methylcyclohexa-2,4-dien-1-yl)ethenyl]-1-methylpiperidine
CID 129131717
(9Z)-9-[(E)-2-fluoropent-2-enylidene]-3-methyl-10-methylidene-3-azaspiro[5.5]undecane
CID 130371386
1-[[4,4-Dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine
CID 139554288
1-[[1,5-Dimethyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine
CID 142853246
4-[(3Z,5E)-4,5-difluoro-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1-methylpiperidine
CID 144954999
4-[5-Fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1-propylpiperidine
CID 152497843
4-[3-(4-Fluorocyclohexa-1,5-dien-1-yl)-2,3-dimethylbutan-2-yl]-1-methylpiperidine
CID 169637028
1-[2-Ethenyl-5-methyl-5-(trifluoromethyl)cyclohex-2-en-1-yl]-4-prop-2-enylpiperidine
CID 170033278
4-[(2Z,4Z,6E)-5,7-difluoro-4-(trifluoromethyl)octa-2,4,6-trien-3-yl]-1-methylpiperidine
CID 144955045

Frequently Asked Questions

What is the IUPAC name of 1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine (CID 142853165) is 1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine is CC1=CC=C(C(F)(F)C(F)(F)F)C(C)(CN2CCN(C)CC2)C1.
What is the InChIKey of 1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine?
The InChIKey is UUAKBWLZFMQZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F5N2/c1-12-4-5-13(15(17,18)16(19,20)21)14(2,10-12)11-23-8-6-22(3)7-9-23/h4-5H,6-11H2,1-3H3.
What are the key properties of 1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine?
1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine has a molecular weight of 338.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,5-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 142853165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).