1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine

C5H8F3N3 — CID 163952324

IUPAC1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine
SMILESC/N=C/C(N)=C(N)C(F)(F)F
InChIInChI=1S/C5H8F3N3/c1-11-2-3(9)4(10)5(6,7)8/h2H,9-10H2,1H3/b4-3?,11-2+
InChIKeyCTPFXGWZPMFNJC-BATCUVDRSA-N
MW167.13 g/mol
LogP0.38
Rot. Bonds1

About 1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine

1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine (PubChem CID 163952324) has the molecular formula C5H8F3N3 and a molecular weight of 167.13 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine
PubChem CID163952324
Molecular FormulaC5H8F3N3
Molecular Weight167.13 g/mol
Exact Mass167.07
IUPAC Name1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine
SMILESC/N=C/C(N)=C(N)C(F)(F)F
InChIInChI=1S/C5H8F3N3/c1-11-2-3(9)4(10)5(6,7)8/h2H,9-10H2,1H3/b4-3?,11-2+
InChIKeyCTPFXGWZPMFNJC-BATCUVDRSA-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 1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine?
The IUPAC name of 1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine (CID 163952324) is 1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine.
What is the SMILES notation for 1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine?
The canonical SMILES for 1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine is C/N=C/C(N)=C(N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine?
The InChIKey is CTPFXGWZPMFNJC-BATCUVDRSA-N. The full InChI is InChI=1S/C5H8F3N3/c1-11-2-3(9)4(10)5(6,7)8/h2H,9-10H2,1H3/b4-3?,11-2+.
What are the key properties of 1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine?
1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-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 1,1,1-trifluoro-4-methyliminobut-2-ene-2,3-diamine is sourced from PubChem (CID 163952324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).