(E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine

C8H6F12N2 — CID 12561596

IUPAC(E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine
SMILESFC(F)(F)N(C/C=C/CN(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F12N2/c9-5(10,11)21(6(12,13)14)3-1-2-4-22(7(15,16)17)8(18,19)20/h1-2H,3-4H2/b2-1+
InChIKeyKPTXEAOEFKPXDB-OWOJBTEDSA-N
MW358.13 g/mol
LogP4.23
Rot. Bonds4

About (E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine

(E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine (PubChem CID 12561596) has the molecular formula C8H6F12N2 and a molecular weight of 358.13 g/mol. Its IUPAC name is (E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine
PubChem CID12561596
Molecular FormulaC8H6F12N2
Molecular Weight358.13 g/mol
Exact Mass358.03
IUPAC Name(E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine
SMILESFC(F)(F)N(C/C=C/CN(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F12N2/c9-5(10,11)21(6(12,13)14)3-1-2-4-22(7(15,16)17)8(18,19)20/h1-2H,3-4H2/b2-1+
InChIKeyKPTXEAOEFKPXDB-OWOJBTEDSA-N
XLogP4.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.13
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine?
The IUPAC name of (E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine (CID 12561596) is (E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine is FC(F)(F)N(C/C=C/CN(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine?
The InChIKey is KPTXEAOEFKPXDB-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H6F12N2/c9-5(10,11)21(6(12,13)14)3-1-2-4-22(7(15,16)17)8(18,19)20/h1-2H,3-4H2/b2-1+.
What are the key properties of (E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine?
(E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine has a molecular weight of 358.13 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N,N',N'-tetrakis(trifluoromethyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 12561596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).