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

C7H12F3N3 — CID 169213599

IUPAC(E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine
SMILESCC(C)/N=C(C(/N)=C\N)\C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-4(2)13-6(5(12)3-11)7(8,9)10/h3-4H,11-12H2,1-2H3/b5-3+,13-6-
InChIKeyBXRKICOFVGCQHZ-WIMOKQHYSA-N
MW195.19 g/mol
LogP1.16
Rot. Bonds2

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

(E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine (PubChem CID 169213599) has the molecular formula C7H12F3N3 and a molecular weight of 195.19 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine
PubChem CID169213599
Molecular FormulaC7H12F3N3
Molecular Weight195.19 g/mol
Exact Mass195.10
IUPAC Name(E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine
SMILESCC(C)/N=C(C(/N)=C\N)\C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-4(2)13-6(5(12)3-11)7(8,9)10/h3-4H,11-12H2,1-2H3/b5-3+,13-6-
InChIKeyBXRKICOFVGCQHZ-WIMOKQHYSA-N
XLogP1.16
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.16
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-propan-2-yliminobut-1-ene-1,2-diamine?
The IUPAC name of (E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine (CID 169213599) is (E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine?
The canonical SMILES for (E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine is CC(C)/N=C(C(/N)=C\N)\C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine?
The InChIKey is BXRKICOFVGCQHZ-WIMOKQHYSA-N. The full InChI is InChI=1S/C7H12F3N3/c1-4(2)13-6(5(12)3-11)7(8,9)10/h3-4H,11-12H2,1-2H3/b5-3+,13-6-.
What are the key properties of (E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine?
(E)-4,4,4-trifluoro-3-propan-2-yliminobut-1-ene-1,2-diamine has a molecular weight of 195.19 g/mol, XLogP of 1.16, 2 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-propan-2-yliminobut-1-ene-1,2-diamine is sourced from PubChem (CID 169213599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).