1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine

C15H22F4N2 — CID 123443565

IUPAC1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
SMILESCC1=CC(C(F)(F)F)C(CN2CCN(CCF)CC2)C=C1
InChIInChI=1S/C15H22F4N2/c1-12-2-3-13(14(10-12)15(17,18)19)11-21-8-6-20(5-4-16)7-9-21/h2-3,10,13-14H,4-9,11H2,1H3
InChIKeyNATVGGGVEKVKAJ-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.88
Rot. Bonds4

About 1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine

1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine (PubChem CID 123443565) has the molecular formula C15H22F4N2 and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
PubChem CID123443565
Molecular FormulaC15H22F4N2
Molecular Weight306.35 g/mol
Exact Mass306.17
IUPAC Name1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
SMILESCC1=CC(C(F)(F)F)C(CN2CCN(CCF)CC2)C=C1
InChIInChI=1S/C15H22F4N2/c1-12-2-3-13(14(10-12)15(17,18)19)11-21-8-6-20(5-4-16)7-9-21/h2-3,10,13-14H,4-9,11H2,1H3
InChIKeyNATVGGGVEKVKAJ-UHFFFAOYSA-N
XLogP2.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine with MolForge

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Related Compounds

1-[[(1R)-1-iodo-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-propan-2-ylpiperazine
CID 89672823
1-[2-Ethylidene-3-(trifluoromethyl)pent-3-enyl]-4-methylpiperazine
CID 123401847
1-Methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine
CID 123611666
1-Methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 123945212
1-Methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine
CID 123958710
1-Ethyl-4-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
CID 123987426
1-Methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)penta-2,4-dienyl]piperazine
CID 124021711
1-Methyl-4-[[6-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methyl]piperazine
CID 141330354
1-Methyl-4-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperazine
CID 142129067
4-[(3Z)-3-fluoro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-1-methylpiperidine
CID 143151032
Ethane;1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
CID 145662802
1-[5-Fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-4-propylpiperazine
CID 150227599

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
The IUPAC name of 1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine (CID 123443565) is 1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine.
What is the SMILES notation for 1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
The canonical SMILES for 1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine is CC1=CC(C(F)(F)F)C(CN2CCN(CCF)CC2)C=C1.
What is the InChIKey of 1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
The InChIKey is NATVGGGVEKVKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F4N2/c1-12-2-3-13(14(10-12)15(17,18)19)11-21-8-6-20(5-4-16)7-9-21/h2-3,10,13-14H,4-9,11H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine?
1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine has a molecular weight of 306.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine is sourced from PubChem (CID 123443565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).