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

C8H9F9N2 — CID 157364850

IUPAC(E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine
SMILESCN(C/C=C/CN(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F9N2/c1-18(6(9,10)11)4-2-3-5-19(7(12,13)14)8(15,16)17/h2-3H,4-5H2,1H3/b3-2+
InChIKeyXXKQJXSEKAVEDT-NSCUHMNNSA-N
MW304.16 g/mol
LogP3.34
Rot. Bonds4

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

(E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine (PubChem CID 157364850) has the molecular formula C8H9F9N2 and a molecular weight of 304.16 g/mol. Its IUPAC name is (E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine
PubChem CID157364850
Molecular FormulaC8H9F9N2
Molecular Weight304.16 g/mol
Exact Mass304.06
IUPAC Name(E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine
SMILESCN(C/C=C/CN(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F9N2/c1-18(6(9,10)11)4-2-3-5-19(7(12,13)14)8(15,16)17/h2-3H,4-5H2,1H3/b3-2+
InChIKeyXXKQJXSEKAVEDT-NSCUHMNNSA-N
XLogP3.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.34
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine?
The IUPAC name of (E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine (CID 157364850) is (E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine is CN(C/C=C/CN(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine?
The InChIKey is XXKQJXSEKAVEDT-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9F9N2/c1-18(6(9,10)11)4-2-3-5-19(7(12,13)14)8(15,16)17/h2-3H,4-5H2,1H3/b3-2+.
What are the key properties of (E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine?
(E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine has a molecular weight of 304.16 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N,N',N'-tris(trifluoromethyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 157364850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).