(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine

C19H25F3N2 — CID 70281446

IUPAC(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
SMILESFC(F)(F)C1=CCCC=C1C[C@@H]1CN(CC2C=CC=CC2)CCN1
InChIInChI=1S/C19H25F3N2/c20-19(21,22)18-9-5-4-8-16(18)12-17-14-24(11-10-23-17)13-15-6-2-1-3-7-15/h1-3,6,8-9,15,17,23H,4-5,7,10-14H2/t15?,17-/m1/s1
InChIKeyUYCBZRVMRQWYPH-OMOCHNIRSA-N
MW338.42 g/mol
LogP3.99
Rot. Bonds4

About (3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine

(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine (PubChem CID 70281446) has the molecular formula C19H25F3N2 and a molecular weight of 338.42 g/mol. Its IUPAC name is (3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
PubChem CID70281446
Molecular FormulaC19H25F3N2
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
SMILESFC(F)(F)C1=CCCC=C1C[C@@H]1CN(CC2C=CC=CC2)CCN1
InChIInChI=1S/C19H25F3N2/c20-19(21,22)18-9-5-4-8-16(18)12-17-14-24(11-10-23-17)13-15-6-2-1-3-7-15/h1-3,6,8-9,15,17,23H,4-5,7,10-14H2/t15?,17-/m1/s1
InChIKeyUYCBZRVMRQWYPH-OMOCHNIRSA-N
XLogP3.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The IUPAC name of (3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine (CID 70281446) is (3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine.
What is the SMILES notation for (3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The canonical SMILES for (3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine is FC(F)(F)C1=CCCC=C1C[C@@H]1CN(CC2C=CC=CC2)CCN1.
What is the InChIKey of (3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The InChIKey is UYCBZRVMRQWYPH-OMOCHNIRSA-N. The full InChI is InChI=1S/C19H25F3N2/c20-19(21,22)18-9-5-4-8-16(18)12-17-14-24(11-10-23-17)13-15-6-2-1-3-7-15/h1-3,6,8-9,15,17,23H,4-5,7,10-14H2/t15?,17-/m1/s1.
What are the key properties of (3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine has a molecular weight of 338.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)-3-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine is sourced from PubChem (CID 70281446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).