4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine

C13H22F3N3 — CID 163521059

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine
SMILESCN1CCN(CC2CCC(N)C=C2C(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h8,10-11H,2-7,9,17H2,1H3
InChIKeyDKVPULOAEOGDSF-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.46
Rot. Bonds2

About 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine

4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine (PubChem CID 163521059) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine
PubChem CID163521059
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine
SMILESCN1CCN(CC2CCC(N)C=C2C(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h8,10-11H,2-7,9,17H2,1H3
InChIKeyDKVPULOAEOGDSF-UHFFFAOYSA-N
XLogP1.46
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(5R)-2,5-dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]heptyl]piperazine
CID 68330524
1-[(4-Fluorocyclohexa-1,3-dien-1-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperazine
CID 71019352
1-(5-fluoro-2-methylcyclohept-4-en-1-yl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 123207174
N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine
CID 123791907
1-[2-[3-(Trifluoromethyl)cyclohex-2-en-1-yl]ethyl]piperazine
CID 129042810
(1R,2R)-1-N,1-N-dimethyl-2-N-(2-methylbutan-2-yl)-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
CID 134438486
1-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-5-(trifluoromethyl)-2H-pyridine
CID 141738648
5-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]-1-methylpiperidin-3-amine
CID 144302243
(4,6-Difluorocyclohexa-2,4-dien-1-yl)-(1-methylpiperidin-4-yl)methanamine
CID 144474401
(1R,2R)-1-N,1-N-dimethyl-2-N-propan-2-yl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
CID 146526665
4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-3-en-1-amine
CID 164096192
1-[(2E,4E)-1-cyclobutyl-2-ethenyl-5-fluorohexa-2,4-dienyl]piperazine
CID 166731681

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine (CID 163521059) is 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine is CN1CCN(CC2CCC(N)C=C2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine?
The InChIKey is DKVPULOAEOGDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h8,10-11H,2-7,9,17H2,1H3.
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine?
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine has a molecular weight of 277.33 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine is sourced from PubChem (CID 163521059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).