4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine

C13H18F3N3 — CID 141350612

IUPAC4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESCN1CCN(C=C2C=CC(N)=CC2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8-9,12H,4-7,17H2,1H3
InChIKeySSJNYMRBUFXPFJ-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.71
Rot. Bonds1

About 4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine

4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (PubChem CID 141350612) has the molecular formula C13H18F3N3 and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
PubChem CID141350612
Molecular FormulaC13H18F3N3
Molecular Weight273.30 g/mol
Exact Mass273.15
IUPAC Name4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESCN1CCN(C=C2C=CC(N)=CC2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8-9,12H,4-7,17H2,1H3
InChIKeySSJNYMRBUFXPFJ-UHFFFAOYSA-N
XLogP1.71
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (CID 141350612) is 4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is CN1CCN(C=C2C=CC(N)=CC2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is SSJNYMRBUFXPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8-9,12H,4-7,17H2,1H3.
What are the key properties of 4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
4-[(4-methylpiperazin-1-yl)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 273.30 g/mol, XLogP of 1.71, 1 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)methylidene]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 141350612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).