ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine

C13H21F3N2 — CID 142167043

IUPACethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine
SMILESCC.FC(F)(F)C1=CC(N2CCNCC2)=CCC1
InChIInChI=1S/C11H15F3N2.C2H6/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;1-2/h3,8,15H,1-2,4-7H2;1-2H3
InChIKeyXNOZBJALEKYCBL-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.08
Rot. Bonds1

About ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine

ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine (PubChem CID 142167043) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine.

Molecular Properties

Compound Nameethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine
PubChem CID142167043
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Nameethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine
SMILESCC.FC(F)(F)C1=CC(N2CCNCC2)=CCC1
InChIInChI=1S/C11H15F3N2.C2H6/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;1-2/h3,8,15H,1-2,4-7H2;1-2H3
InChIKeyXNOZBJALEKYCBL-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-Methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 70148604
1-[(2Z,4Z,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-4-yl]piperazine
CID 88281887
(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
CID 88576759
1-[(2Z)-2-ethenyl-5-methyl-3-(trifluoromethyl)hexa-2,4-dienyl]-3-methylpiperazine
CID 88878018
2-[4-[(3E,5Z)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl]piperazin-1-yl]ethanamine
CID 88903206
1-(4-Fluorocyclohexa-1,5-dien-1-yl)piperazine
CID 89140548
(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473881
3-Fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473979
(1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine
CID 89473983
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 90140855
4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 90224007
1-(3-Fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperazine
CID 123598247

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine?
The IUPAC name of ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine (CID 142167043) is ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine.
What is the SMILES notation for ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine?
The canonical SMILES for ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine is CC.FC(F)(F)C1=CC(N2CCNCC2)=CCC1.
What is the InChIKey of ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine?
The InChIKey is XNOZBJALEKYCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2.C2H6/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;1-2/h3,8,15H,1-2,4-7H2;1-2H3.
What are the key properties of ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine?
ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine has a molecular weight of 262.32 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine is sourced from PubChem (CID 142167043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).