N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine

C13H20F3N3 — CID 123791907

IUPACN-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine
SMILESC/N=C1\CC=C(CN2CCNCC2)C(C(F)(F)F)C1
InChIInChI=1S/C13H20F3N3/c1-17-11-3-2-10(12(8-11)13(14,15)16)9-19-6-4-18-5-7-19/h2,12,18H,3-9H2,1H3/b17-11+
InChIKeyWKCDXJJYLKKQDI-GZTJUZNOSA-N
MW275.32 g/mol
LogP1.86
Rot. Bonds2

About N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine

N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine (PubChem CID 123791907) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine.

Molecular Properties

Compound NameN-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine
PubChem CID123791907
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC NameN-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine
SMILESC/N=C1\CC=C(CN2CCNCC2)C(C(F)(F)F)C1
InChIInChI=1S/C13H20F3N3/c1-17-11-3-2-10(12(8-11)13(14,15)16)9-19-6-4-18-5-7-19/h2,12,18H,3-9H2,1H3/b17-11+
InChIKeyWKCDXJJYLKKQDI-GZTJUZNOSA-N
XLogP1.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[6-(6-Fluorohexan-2-yl)-2,3-dihydropyridin-5-yl]piperazine
CID 117852689
4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohex-2-en-1-amine
CID 163521059
1-[(4-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 113591688
1-[(3-methylpiperidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 113912822
1-[(4-ethylpiperidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490142
3-(4,4-Difluoropiperidin-3-yl)-4-methylhex-3-en-2-imine
CID 178160345

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine?
The IUPAC name of N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine (CID 123791907) is N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine.
What is the SMILES notation for N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine?
The canonical SMILES for N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine is C/N=C1\CC=C(CN2CCNCC2)C(C(F)(F)F)C1.
What is the InChIKey of N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine?
The InChIKey is WKCDXJJYLKKQDI-GZTJUZNOSA-N. The full InChI is InChI=1S/C13H20F3N3/c1-17-11-3-2-10(12(8-11)13(14,15)16)9-19-6-4-18-5-7-19/h2,12,18H,3-9H2,1H3/b17-11+.
What are the key properties of N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine?
N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine has a molecular weight of 275.32 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)cyclohex-3-en-1-imine is sourced from PubChem (CID 123791907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).