1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine

C13H14F6N2 — CID 72985887

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine
SMILESCC1CNCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F6N2/c1-8-7-20-2-3-21(8)11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6,8,20H,2-3,7H2,1H3
InChIKeyXXZBOXNQPMRDHE-UHFFFAOYSA-N
MW312.26 g/mol
LogP3.52
Rot. Bonds1

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine

1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine (PubChem CID 72985887) has the molecular formula C13H14F6N2 and a molecular weight of 312.26 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine
PubChem CID72985887
Molecular FormulaC13H14F6N2
Molecular Weight312.26 g/mol
Exact Mass312.11
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine
SMILESCC1CNCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F6N2/c1-8-7-20-2-3-21(8)11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6,8,20H,2-3,7H2,1H3
InChIKeyXXZBOXNQPMRDHE-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-[4-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 69041767
2-(2-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 175390349
(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 95656913
2-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 167442340
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 64931337
(2S)-2-methyl-1-[5-(trifluoromethyl)-1-benzofuran-7-yl]piperazine
CID 23402450
(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,4-dimethylpiperazine
CID 58938270
4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169220753
(2R)-1-[3-fluoro-5-(4-fluorophenyl)phenyl]-2-methylpiperazine
CID 59822612
2-methyl-1-[4-(trifluoromethylsulfonyl)phenyl]piperazine
CID 62674069
(2S)-1-(4-fluoro-3-methylphenyl)-2-methylpiperazine
CID 121448830
(2S)-2-methyl-1-pyridin-4-ylpiperazine
CID 94546152

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine (CID 72985887) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine is CC1CNCCN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine?
The InChIKey is XXZBOXNQPMRDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6N2/c1-8-7-20-2-3-21(8)11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6,8,20H,2-3,7H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine?
1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine has a molecular weight of 312.26 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine is sourced from PubChem (CID 72985887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).