1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine

C12H17F3N2 — CID 123945212

IUPAC1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
SMILESCN1CCN(C2C=CC(C(F)(F)F)=CC2)CC1
InChIInChI=1S/C12H17F3N2/c1-16-6-8-17(9-7-16)11-4-2-10(3-5-11)12(13,14)15/h2-4,11H,5-9H2,1H3
InChIKeyXZXKVSMKRLPARB-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.05
Rot. Bonds1

About 1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine

1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine (PubChem CID 123945212) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
PubChem CID123945212
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
SMILESCN1CCN(C2C=CC(C(F)(F)F)=CC2)CC1
InChIInChI=1S/C12H17F3N2/c1-16-6-8-17(9-7-16)11-4-2-10(3-5-11)12(13,14)15/h2-4,11H,5-9H2,1H3
InChIKeyXZXKVSMKRLPARB-UHFFFAOYSA-N
XLogP2.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine?
The IUPAC name of 1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine (CID 123945212) is 1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine?
The canonical SMILES for 1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine is CN1CCN(C2C=CC(C(F)(F)F)=CC2)CC1.
What is the InChIKey of 1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine?
The InChIKey is XZXKVSMKRLPARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-16-6-8-17(9-7-16)11-4-2-10(3-5-11)12(13,14)15/h2-4,11H,5-9H2,1H3.
What are the key properties of 1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine?
1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine has a molecular weight of 246.28 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine is sourced from PubChem (CID 123945212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).