(E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine

C5H8F3N3 — CID 169213382

IUPAC(E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine
SMILESC/N=C(C(/N)=C\N)\C(F)(F)F
InChIInChI=1S/C5H8F3N3/c1-11-4(3(10)2-9)5(6,7)8/h2H,9-10H2,1H3/b3-2+,11-4-
InChIKeyLZYOIJNBNCDGNE-ICKRUQPGSA-N
MW167.13 g/mol
LogP0.38
Rot. Bonds1

About (E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine

(E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine (PubChem CID 169213382) has the molecular formula C5H8F3N3 and a molecular weight of 167.13 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine
PubChem CID169213382
Molecular FormulaC5H8F3N3
Molecular Weight167.13 g/mol
Exact Mass167.07
IUPAC Name(E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine
SMILESC/N=C(C(/N)=C\N)\C(F)(F)F
InChIInChI=1S/C5H8F3N3/c1-11-4(3(10)2-9)5(6,7)8/h2H,9-10H2,1H3/b3-2+,11-4-
InChIKeyLZYOIJNBNCDGNE-ICKRUQPGSA-N
XLogP0.38
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine?
The IUPAC name of (E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine (CID 169213382) is (E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine?
The canonical SMILES for (E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine is C/N=C(C(/N)=C\N)\C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine?
The InChIKey is LZYOIJNBNCDGNE-ICKRUQPGSA-N. The full InChI is InChI=1S/C5H8F3N3/c1-11-4(3(10)2-9)5(6,7)8/h2H,9-10H2,1H3/b3-2+,11-4-.
What are the key properties of (E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine?
(E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine has a molecular weight of 167.13 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-methyliminobut-1-ene-1,2-diamine is sourced from PubChem (CID 169213382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).